Hexane

Athanor · official

C₆H₁₄ · 86.18 g/mol

Also called n-hexane

Solvents

Open in Athanor

Drawn from its SMILES with RDKit

DangerHighly Flammable liquid and vapor · May be fatal if swallowed and enters airways · Causes skin irritation · May cause drowsiness or dizziness · Causes damage to organs through prolonged or repeated exposure · Toxic to aquatic life with long lasting effects

Names and identifiers

IUPAC name: hexane
Synonyms: n-hexane, n-Hexane, Skellysolve B
+ 34 more
Esani, Gettysolve-B, Hexyl hydride, Dipropyl, Hexanen, Heksan, normal-hexane, DTXSID0021917, NCI-C60571, 2DDG612ED8, CHEBI:29021, NSC-68472, DTXCID001917, NSC68472, RefChem:6658, 1S70G88A39, 203-777-6, Hexanes, hexan, Normal hexane, NSC 68472, n-C6H14, SCHEMBL17, n-Hexan, Butane, ethyl-, Esani [Italian], Heksan [Polish], Hexanen [Dutch], n-HEXANE, 95%, HEXANES, MIXTURE OF ISOMERS, FOR SPECTROSCOPY, Hexane, for HPLC, >=95%, MFCD00009520, 1-hexane, HSDB 91
Molecular formula: C₆H₁₄
Empirical formula: C₃H₇
Molecular weight: 86.18 g/mol
Exact mass: 86.10955
CAS number: 110-54-3
PubChem CID: 8058
Canonical SMILES: CCCCCC
Isomeric SMILES: CCCCCC
InChI: InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
InChIKey: VLKZOEOYAKHREP-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: N-hexane is a clear colorless liquids with a petroleum-like odor. Flash points -23 °C (-9 °F). Less dense than water and insoluble in water. Vapors heavier than air. Used as a solvent, paint thinner, and chemical reaction medium.[1]
5 values
From CAMEO Chemicals, the most authoritative source here.
Value As written Source
–shown N-hexane is a clear colorless liquids with a petroleum-like odor. Flash points -9 °F. Less dense than water and insoluble in water. Vapors heavier than air. Used as a solvent, paint thinner, and chemical reaction medium. [1] CAMEO Chemicals
– Gas Vapor; Liquid; Liquid; Large Crystals [2] EPA Chemical Data Reporting (CDR)
– VOLATILE COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless liquid with a gasoline-like odor. [4] Occupational Safety and Health Administration (OSHA)
– Colorless liquid with a gasoline-like odor. [5] The National Institute for Occupational Safety and Health (NIOSH)
Odor: Gasoline-like odor[6]
Melting point: -95.35 °C[7]
5 values
4 of 5 sources agree on it (most common value).
Value As written Source
−95 °C -139 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
−95 °C -95 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−95 °C -139 °F [4] Occupational Safety and Health Administration (OSHA)
−95.3 °Cshown -95.35 °C [7] PAC Chemical Database, U.S. Department of Energy
−139 °C -219 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 68.73 °C @760 [mmHg][7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
69 °C 156 °F at 760 mmHg (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
69 °C 69 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
69 °C 156 °F [4] Occupational Safety and Health Administration (OSHA)
68.7 °Cshown 68.73 °C @760 [mm Hg] [7] PAC Chemical Database, U.S. Department of Energy
69 °C 156 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Density: 0.6606 @25 °C[7]
5 values
4 of 5 sources agree on it (most common value).
Value As written Source
– 0.659 at 68 °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.
– Relative density (water = 1): 0.7 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.66 [4] Occupational Safety and Health Administration (OSHA)
–shown 0.6606 @25 °C [7] PAC Chemical Database, U.S. Department of Energy
– 0.66 [5] The National Institute for Occupational Safety and Health (NIOSH)
Solubility in water: Solubility in water, g/100ml at 20 °C: 0.0013 (practically insoluble)[3]
5 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– less than 1 mg/mL at 61.7 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– In water, 9.5 mg/L at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites McAuliffe C; J Phys Chem 70: 1267-75 (1966)
– 9.5 to 13 mg/L at 20 °C in distilled water, 75.5 mg/L at 20 °C in salt water [6] Hazardous Substances Data Bank (HSDB)cites Verschueren, K. Handbook of Environmental Data on Organic Chemicals. Volumes 1-2. 4th ed. John Wiley & Sons. New York, NY. 2001, p. 1269
–shown Solubility in water, g/100ml at 20 °C: 0.0013 (practically insoluble) [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.002% [5] The National Institute for Occupational Safety and Health (NIOSH)
log P: log Kow = 3.90[6]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
–shown log Kow = 3.90 [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. 24
– 3.9 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: Vapor pressure: 120 mmHg at 20 °C, 190 mmHg at 30 °C[6]
6 values
2 of 4 sources agree on it (most common value).
Value As written Source
120 mmHg 120 mmHg at 68 °F [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
180 mmHg 180 mmHg at 77 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
120 mmHgshown Vapor pressure: 120 mm Hg at 20 °C, 190 mm Hg at 30 °C [6] Hazardous Substances Data Bank (HSDB)cites Verschueren, K. Handbook of Environmental Data on Organic Chemicals. Volumes 1-2. 4th ed. John Wiley & Sons. New York, NY. 2001, p. 1269
153 mmHg 153 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.
130 mmHg Vapor pressure, kPa at 20 °C: 17 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
75 mmHg 75 [mm Hg] @9.8000000000000007 °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: -22 °C c.c.[3]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
−23.0 °C -9.4 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
−22 °C -7 °F (-22 °C) (Closed cup) [6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-71
−22 °Cshown -22 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−22 °C -7 °F [4] Occupational Safety and Health Administration (OSHA)
−22 °C -7 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Autoignition temperature: 225 °C[3]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
225 °C 437 °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.
225 °C 437 °F (225 °C) [6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-71
225 °Cshown 225 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Viscosity: 3.26 × 10⁻⁴ Pa-s at 20 °C[6]

Value	As written	Source
–shown	N-hexane is a clear colorless liquids with a petroleum-like odor. Flash points -9 °F. Less dense than water and insoluble in water. Vapors heavier than air. Used as a solvent, paint thinner, and chemical reaction medium.	[1] CAMEO Chemicals
–	Gas Vapor; Liquid; Liquid; Large Crystals	[2] EPA Chemical Data Reporting (CDR)
–	VOLATILE COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless liquid with a gasoline-like odor.	[4] Occupational Safety and Health Administration (OSHA)
–	Colorless liquid with a gasoline-like odor.	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
−95 °C	-139 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
−95 °C	-95 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−95 °C	-139 °F	[4] Occupational Safety and Health Administration (OSHA)
−95.3 °Cshown	-95.35 °C	[7] PAC Chemical Database, U.S. Department of Energy
−139 °C	-219 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
69 °C	156 °F at 760 mmHg (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
69 °C	69 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
69 °C	156 °F	[4] Occupational Safety and Health Administration (OSHA)
68.7 °Cshown	68.73 °C @760 [mm Hg]	[7] PAC Chemical Database, U.S. Department of Energy
69 °C	156 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	0.659 at 68 °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.
–	Relative density (water = 1): 0.7	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.66	[4] Occupational Safety and Health Administration (OSHA)
–shown	0.6606 @25 °C	[7] PAC Chemical Database, U.S. Department of Energy
–	0.66	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	less than 1 mg/mL at 61.7 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	In water, 9.5 mg/L at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites McAuliffe C; J Phys Chem 70: 1267-75 (1966)
–	9.5 to 13 mg/L at 20 °C in distilled water, 75.5 mg/L at 20 °C in salt water	[6] Hazardous Substances Data Bank (HSDB)cites Verschueren, K. Handbook of Environmental Data on Organic Chemicals. Volumes 1-2. 4th ed. John Wiley & Sons. New York, NY. 2001, p. 1269
–shown	Solubility in water, g/100ml at 20 °C: 0.0013 (practically insoluble)	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.002%	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–shown	log Kow = 3.90	[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. 24
–	3.9	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
120 mmHg	120 mmHg at 68 °F	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
180 mmHg	180 mmHg at 77 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
120 mmHgshown	Vapor pressure: 120 mm Hg at 20 °C, 190 mm Hg at 30 °C	[6] Hazardous Substances Data Bank (HSDB)cites Verschueren, K. Handbook of Environmental Data on Organic Chemicals. Volumes 1-2. 4th ed. John Wiley & Sons. New York, NY. 2001, p. 1269
153 mmHg	153 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.
130 mmHg	Vapor pressure, kPa at 20 °C: 17	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
75 mmHg	75 [mm Hg] @9.8000000000000007 °C	[7] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
−23.0 °C	-9.4 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
−22 °C	-7 °F (-22 °C) (Closed cup)	[6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-71
−22 °Cshown	-22 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−22 °C	-7 °F	[4] Occupational Safety and Health Administration (OSHA)
−22 °C	-7 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
225 °C	437 °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.
225 °C	437 °F (225 °C)	[6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-71
225 °Cshown	225 °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: 6
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 1
H-bond donors: 0
H-bond acceptors: 0
Rotatable bonds: 3
TPSA (Å²): 0
Formal charge: 0
XLogP3: 3.9 PubChem
Complexity: 12 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C2 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C83.62%
H16.38%

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: 2.59 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.81 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.21 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 86.18
log P ≤ 5 (Crippen): 2.59
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
Harmful or irritant
Health hazard
Environmental hazard

NFPA 704[6]

H225Highly Flammable liquid and vapor
H304May be fatal if swallowed and enters airways
H315Causes skin irritation
H336May cause drowsiness or dizziness
H372Causes damage to organs through prolonged or repeated exposure
H411Toxic to aquatic life with long lasting effects

Precautionary statements: P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P318, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, P501

View all classifications (5)

[8] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH225, H304, H315, H336, H372, H411
[9] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for < 0.1% (2 of 4001) of reports.
[9] European Chemicals Agency (ECHA) · 4,001 reports · DangerH225, H304, H315, H319, H336, H361, H373, H411
[9] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 0.4% (1 of 224) of reports.
[9] European Chemicals Agency (ECHA) · 224 reports · DangerH225, H304, H315, H317, H319, H336, H361, H373, H411, H412

Exposure limits

PEL-TWA (8-Hour Time Weighted Average): 500 ppm (1800 mg/m³)[4]
PEL: TWA 500 ppm (1800 mg/m3) See Appendix G[5]
REL-TWA (Time Weighted Average): 50 ppm (180 mg/m³)[4]
REL: TWA 50 ppm (180 mg/m3)[5]
TLV: 50 ppm as TWA; (skin); BEI issued.[3]
TLV-TWA (Time Weighted Average): 50 ppm [1996][4]

First aid

Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[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 procedures) Eye: Irrigate immediately - If this chemical contacts the eyes, immediately wash (irrigate) the eyes with large amounts of water, occasionally lifting the lower and upper lids. Get medical attention immediately. Skin: Soap wash immediately - If this chemical contacts the skin, immediately wash the contaminated skin with soap and water.[5]
Fresh air, rest. Refer for medical attention.[3]

Storage

Store only in original container. Fireproof. Separated from strong oxidants. Well closed. Ventilation along the floor. Provision to contain effluent from fire extinguishing. Store in an area without drain or sewer access.[3]
Drums should be stored in a well-ventilated area in fire-resistant containers. Metal containers should be electrically-grounded, when liquid is being transferred.[6]
Safe Storage: Fireproof. Separated from strong oxidants. Well closed.[6]

Incompatibilities

Forms explosive mixture with air. Contact with strong oxidizers may cause fire and explosions. Contact with dinitrogen tetreoxide may explode at 28 °C. Attacks some plastics, rubber and coatings. May accumulate static electrical charges, and may cause ignition of its vapor.[6]
Mixtures with dinitrogen tetraoxide may explode at 28 °C[6]
During kinetic studies, one sample of a 1:1 molar soln of tetraoxide in hexane exploded during (normally slow) decomp at 28 °C.[6]
Strong oxidizers[5]

Safety data sheets on the supplier’s page: Thermo Fisher Scientific, Alfa Chemistry, Sinfoo Biotech.

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

Spectra

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]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[15]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[16]MassBank Europe · 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.