Propane

Athanor · official

C₃H₈ · 44.1 g/mol

Also called LPG

Reagents

Open in Athanor

Drawn from its SMILES with RDKit

DangerExtremely flammable gas

Names and identifiers

IUPAC name: propane
Synonyms: LPG, n-Propane, Dimethylmethane
+ 35 more
Propyl hydride, Propyldihydride, Purifrigor p 3.5, HC 290, R 290, INS NO.944, DTXSID5026386, E944, INS-944, T75W9911L6, E-944, CHEBI:32879, Bottled gas, dimethyl methane, RefChem:6488, DTXCID006386, 200-827-9, propan, A-108, C3H8, CH3-CH2-CH3, Propane liquefied, Praseodymium doped ceria, HSDB 1672, Propane [USAN:NF], EINECS 200-827-9, UN1978, UNII-T75W9911L6, n-Propane-, Propane-2-d, Propane (NF), D-Ala35-Tirzepatide, D-Ile27-Tirzepatide, D-Pro36-Tirzepatide, D-Tyr10-Tirzepatide
Molecular formula: C₃H₈
Empirical formula: C₃H₈
Molecular weight: 44.1 g/mol
Exact mass: 44.06260
CAS number: 74-98-6
PubChem CID: 6334
Canonical SMILES: CCC
Isomeric SMILES: CCC
InChI: InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
InChIKey: ATUOYWHBWRKTHZ-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: Colorless gas [Shipped as a liquefied compressed gas].[6]
6 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Propane appears as a colorless gas with a faint petroleum-like odor. It is shipped as a liquefied gas under its vapor pressure. For transportation it may be stenched. Contact with the unconfined liquid can cause frostbite by evaporative cooling. Easily ignited. The vapors are heavier than air and a flame can flash back to the source of leak very easily. The leak may be either a liquid or vapor leak. The vapors can asphyxiate by the displacement of air. Under prolonged exposure to fire or heat the containers may rupture violently and rocket. [1] CAMEO Chemicals
– Liquid; Gas Vapor; Liquid; Gas Vapor; CBI [2] EPA Chemical Data Reporting (CDR)
– ODOURLESS COLOURLESS COMPRESSED LIQUEFIED GAS. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless, odorless gas. [4] Occupational Safety and Health Administration (OSHA)
– Colorless, odorless gas. [Note: A foul-smelling odorant is often added when used for fuel purposes. Shipped as a liquefied compressed gas.] [5] The National Institute for Occupational Safety and Health (NIOSH)
–shown Colorless gas [Shipped as a liquefied compressed gas]. [6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards & Other Databases CD-ROM. Department of Health & Human Services, Centers for Disease Prevention & Control. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2005-151 (2005)
Odor: Odorless [Note: A foul smelling odorant is often added when used for fuel purposes].[6]
Melting point: -187.63 °C[7]
5 values
4 of 5 sources agree on it (most common value).
Value As written Source
−187.7 °C -305.9 °F (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
−189.7 °C -189.7 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−188 °C -306 °F [4] Occupational Safety and Health Administration (OSHA)
−187.6 °Cshown -187.63 °C [7] PAC Chemical Database, U.S. Department of Energy
−188 °C -306 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: -42.1 °C @760 [mmHg][7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
−42.1 °C -43.8 °F at 760 mmHg (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
−42 °C -42 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−42 °C -44 °F [4] Occupational Safety and Health Administration (OSHA)
−42.1 °Cshown -42.1 °C @760 [mm Hg] [7] PAC Chemical Database, U.S. Department of Energy
−42 °C -44 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Density: 0.493 at 25 °C[6]
6 values
3 of 6 sources agree on it (most common value).
Value As written Source
– 0.59 at -58 °F (USCG, 1999) - Less dense than water [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
–shown 0.493 at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V5: 4273
– Relative density (water = 1): 0.5 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.59 at -58 °F [4] Occupational Safety and Health Administration (OSHA)
– 0.493 @25 °C [7] PAC Chemical Database, U.S. Department of Energy
– 1.55(relative gas density) [5] The National Institute for Occupational Safety and Health (NIOSH)
Solubility in water: Solubility in water, g/100ml at 20 °C: 0.007[3]
5 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– 0.01 % (NIOSH, 2024) [1] CAMEO Chemicals
– Slightly soluble in acetone; soluble in ethanol; very soluble in ethyl ether, benzene, chloroform [6] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V5: 4273
– In water, 62.4 ppm at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan., Handbook of Aqueous Solubility Data: An Extensive Compilation of Aqueous Solubility Data for Organic Compounds Extracted from the AQUASOL dATAbASE. CRC Press LLC, Boca Raton, FL. 2003., p. 77
–shown Solubility in water, g/100ml at 20 °C: 0.007 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.01% [5] The National Institute for Occupational Safety and Health (NIOSH)
log P: 2.36[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow = 2.36 [6] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 6
–shown 2.36 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: Vapor pressure, kPa at 20 °C: 840[3]
4 values
2 of 4 sources agree on it (most common value).
Value As written Source
7150 mmHg 7150 mm Hg at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
6300 mmHgshown Vapor pressure, kPa at 20 °C: 840 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
6400 mmHg 8.4 atm at 70 °F [4] Occupational Safety and Health Administration (OSHA)
750 mmHg 750 [mm Hg] @-42.3 °C [7] PAC Chemical Database, U.S. Department of Energy
2 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Flash point: -104 °C[3]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
−104 °C -156 °F (gas) (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
−104 °C -156 °F (Closed cup) [6] Hazardous Substances Data Bank (HSDB)cites U.S. Coast Guard, Department of Transportation. CHRIS - Hazardous Chemical Data. Volume II. Washington, D.C.: U.S. Government Printing Office, 1984-5.
−104 °Cshown -104 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−104 °C -156 °F [4] Occupational Safety and Health Administration (OSHA)
Autoignition temperature: 450 °C[3]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
450 °C 842 °F (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
450 °C 842 °F (450 °C) [6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 13 ed. Quincy, MA: National Fire Protection Association, 2002., p. 325-100
450 °Cshown 450 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	Propane appears as a colorless gas with a faint petroleum-like odor. It is shipped as a liquefied gas under its vapor pressure. For transportation it may be stenched. Contact with the unconfined liquid can cause frostbite by evaporative cooling. Easily ignited. The vapors are heavier than air and a flame can flash back to the source of leak very easily. The leak may be either a liquid or vapor leak. The vapors can asphyxiate by the displacement of air. Under prolonged exposure to fire or heat the containers may rupture violently and rocket.	[1] CAMEO Chemicals
–	Liquid; Gas Vapor; Liquid; Gas Vapor; CBI	[2] EPA Chemical Data Reporting (CDR)
–	ODOURLESS COLOURLESS COMPRESSED LIQUEFIED GAS.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless, odorless gas.	[4] Occupational Safety and Health Administration (OSHA)
–	Colorless, odorless gas. [Note: A foul-smelling odorant is often added when used for fuel purposes. Shipped as a liquefied compressed gas.]	[5] The National Institute for Occupational Safety and Health (NIOSH)
–shown	Colorless gas [Shipped as a liquefied compressed gas].	[6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards & Other Databases CD-ROM. Department of Health & Human Services, Centers for Disease Prevention & Control. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2005-151 (2005)

Value	As written	Source
−187.7 °C	-305.9 °F (USCG, 1999)	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
−189.7 °C	-189.7 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−188 °C	-306 °F	[4] Occupational Safety and Health Administration (OSHA)
−187.6 °Cshown	-187.63 °C	[7] PAC Chemical Database, U.S. Department of Energy
−188 °C	-306 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
−42.1 °C	-43.8 °F at 760 mmHg (USCG, 1999)	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
−42 °C	-42 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−42 °C	-44 °F	[4] Occupational Safety and Health Administration (OSHA)
−42.1 °Cshown	-42.1 °C @760 [mm Hg]	[7] PAC Chemical Database, U.S. Department of Energy
−42 °C	-44 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	0.59 at -58 °F (USCG, 1999) - Less dense than water	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
–shown	0.493 at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V5: 4273
–	Relative density (water = 1): 0.5	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.59 at -58 °F	[4] Occupational Safety and Health Administration (OSHA)
–	0.493 @25 °C	[7] PAC Chemical Database, U.S. Department of Energy
–	1.55(relative gas density)	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	0.01 % (NIOSH, 2024)	[1] CAMEO Chemicals
–	Slightly soluble in acetone; soluble in ethanol; very soluble in ethyl ether, benzene, chloroform	[6] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V5: 4273
–	In water, 62.4 ppm at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan., Handbook of Aqueous Solubility Data: An Extensive Compilation of Aqueous Solubility Data for Organic Compounds Extracted from the AQUASOL dATAbASE. CRC Press LLC, Boca Raton, FL. 2003., p. 77
–shown	Solubility in water, g/100ml at 20 °C: 0.007	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.01%	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	log Kow = 2.36	[6] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 6
–shown	2.36	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
7150 mmHg	7150 mm Hg at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
6300 mmHgshown	Vapor pressure, kPa at 20 °C: 840	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
6400 mmHg	8.4 atm at 70 °F	[4] Occupational Safety and Health Administration (OSHA)
750 mmHg	750 [mm Hg] @-42.3 °C	[7] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
−104 °C	-156 °F (gas) (USCG, 1999)	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
−104 °C	-156 °F (Closed cup)	[6] Hazardous Substances Data Bank (HSDB)cites U.S. Coast Guard, Department of Transportation. CHRIS - Hazardous Chemical Data. Volume II. Washington, D.C.: U.S. Government Printing Office, 1984-5.
−104 °Cshown	-104 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−104 °C	-156 °F	[4] Occupational Safety and Health Administration (OSHA)

Value	As written	Source
450 °C	842 °F (USCG, 1999)	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
450 °C	842 °F (450 °C)	[6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 13 ed. Quincy, MA: National Fire Protection Association, 2002., p. 325-100
450 °Cshown	450 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 3
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 1
H-bond donors: 0
H-bond acceptors: 0
Rotatable bonds: 0
TPSA (Å²): 0
Formal charge: 0
XLogP3: 1.8 PubChem
Complexity: 0 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C2v of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C81.71%
H18.29%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 1.42 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.01 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.75 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 44.1
log P ≤ 5 (Crippen): 1.42
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 0

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Harmonized EU classification (CLP Annex VI). Source [8].

Flammable
Compressed gas

NFPA 704[6]

H220Extremely flammable gas

Precautionary statements: P203, P210, P222, P280, P377, P381, P403

View all classifications (2)

[8] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH220
[9] European Chemicals Agency (ECHA) · 2,246 reports · DangerH220, H280

Exposure limits

PEL-TWA (8-Hour Time Weighted Average): 1000 ppm (1800 mg/m³)[4]
PEL: TWA 1000 ppm (1800 mg/m3)[5]
TLV-TWA (Time Weighted Average): Withdrawn [2013][4]
IDLH: 2100 ppm ; Based on 10% of the lower explosive limit. (NIOSH, 2024)[1]
IDLH: 2100 ppm [Based on 10% of the lower explosive limit for safety considerations even though the relevant toxicological data indicated that irreversible health effects or impairment of escape existed only at higher concentrations.][6]
IDLH: 2100 ppm[4]

First aid

Excerpt from NIOSH Pocket Guide for Propane: Eye: Frostbite - If eye tissue is frozen, seek medical attention immediately; if tissue is not frozen, immediately and thoroughly flush the eyes with large amounts of water for at least 15 minutes, occasionally lifting the lower and upper eyelids. If irritation, pain, swelling, lacrimation, or photophobia persist, get medical attention as soon as possible. Skin: Frostbite - If frostbite has occurred, seek medical attention immediately; do NOT rub the affected areas or flush them with water.[1]
General First Aid: · Call 911 or emergency medical service. · Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination. · Move victim to fresh air if it can be done safely. · Administer oxygen if breathing is difficult. · If victim is not breathing: -- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance. -- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped…[10]
General First Aid: · Call 911 or emergency medical service. · Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination. · Move victim to fresh air if it can be done safely. · Administer oxygen if breathing is difficult. · If victim is not breathing: -- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance. -- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped…[10]
(General first aid procedures) Eye: Frostbite - If eye tissue is frozen, seek medical attention immediately; if tissue is not frozen, immediately and thoroughly flush the eyes with large amounts of water for at least 15 minutes, occasionally lifting the lower and upper eyelids. If irritation, pain, swelling, lacrimation, or photophobia persist, get medical attention as soon as possible. Skin: Frostbite - Compressed gases may create low temperatures when they expand rapidly. Leaks and uses that allow rapid expansion may cause a frostbite hazard.[5]

Storage

Fireproof. Cool.[3]
Compressed gases MAY BE stored IN THE OPEN ONLY IF THEY ARE adequately protected FROM THE weather & direct sunlight. Storage areas should BE located AT A SAFE distance FROM occupied premises & neighboring dwellings. (gases & AIR, compressed)[6]
Storage temp: Ambient; venting: Safety relief[6]
Store cylinder outdoors without direct sunlight or heat radiation and with adequate ventilation. Provide electrical equipment with spark resistant construction.[6]

Incompatibilities

... Can react vigorously with oxidizing materials. Explosive reaction with chlorine dioxide.[6]
Heating barium peroxide under gaseous propane at ambient pressure caused a violent exothermic reaction which deformed the glass container.[6]
The relationship between critical pressure and composition for self-ignition of chlorine-propane mixtures at 300 °C was studied, and the tendency is minimal for 60:40 mixtures. Combustion is explosive under some conditions.[6]
Strong oxidizers.[6]

Safety data sheets on the supplier’s page: Smolecule, Molport, Alfa Chemistry.

Always read the supplier’s safety data sheet before working with it.

Spectra

NMRNMRShiftDB
1H NMRHuman Metabolome Database (HMDB) (JEOL · 300 MHz · CCl4)
13C NMRHazardous Substances Data Bank (HSDB) · SpectraBase
GC-MSNIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · SpectraBase
Other MSHazardous Substances Data Bank (HSDB)
IRHazardous Substances Data Bank (HSDB)
ATR-IRSpectraBase
Vapor Phase IRSpectraBase (DIGILAB FTS-14 · Vapor Phase)
RamanSpectraBase

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
[3]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[4]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · via PubChem · retrieved 2026-10-14
[5]The National Institute for Occupational Safety and Health (NIOSH) · Public domain (US CDC) · via PubChem · retrieved 2026-10-14
[6]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[7]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[8]Regulation (EC) No 1272/2008 of the European Parliament and of the Council · EU reuse policy, CC BY 4.0 · via PubChem · retrieved 2026-10-14
[9]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[10]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[11]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[12]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[13]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[14]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.