Propionaldehyde

Athanor · official

C₃H₆O · 58.08 g/mol

IUPAC name: propanal

Also called propanal, propaldehyde

Reagents

Open in Athanor

Drawn from its SMILES with RDKit

DangerHighly Flammable liquid and vapor · Causes skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name: propanal
Synonyms: propanal, propaldehyde, Propanaldehyde
+ 35 more
Propylaldehyde, Propaldehyde, Methylacetaldehyde, n-Propanal, Propional, Propionic aldehyde, 1-Propanal, Propylic aldehyde, n-Propionaldehyde, Propyl aldehyde, Aldehyde propionique, 1-Propanone, FEMA No. 2923, FEMA Number 2923, DTXSID2021658, NCI-C61029, AMJ2B4M67V, NSC-6493, DTXCID001658, CHEBI:17153, RefChem:6675, 204-623-0, Proponal, Propanalaldehyde, Proprionaldehyde, NSC 6493, MFCD00007020, C2H5CHO, UN 1275, Propionaldehyde (>80%), Propionaldehyd, Propionaldehyde (natural), Aldehyde propionique [French], CCRIS 2917, HSDB 1193
Molecular formula: C₃H₆O
Empirical formula: C₃H₆O
Molecular weight: 58.08 g/mol
Exact mass: 58.04186
CAS number: 123-38-6
PubChem CID: 527
Canonical SMILES: CCC=O
Isomeric SMILES: CCC=O
InChI: InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
InChIKey: NBBJYMSMWIIQGU-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Water-white liquid[5]
5 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Propionaldehyde appears as a clear colorless liquid with an overpowering fruity-like odor. Less dense than water. Flash point 15 °F. Vapors are heavier than air. [1] CAMEO Chemicals
– Liquid [2] EPA Chemical Data Reporting (CDR)
– COLOURLESS LIQUID WITH PUNGENT ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– A clear colorless liquid with an overpowering fruity odor. [4] Occupational Safety and Health Administration (OSHA)
–shown Water-white liquid [5] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 1047
Odor: Pungent, unpleasant[5]
3 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– SUFFOCATING, FRUITY [5] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association. Fire Protection Guide on Hazardous Materials. 9th ed. Boston, MA: National Fire Protection Association, 1986., p. 49-78
– CHARACTERISTIC ODOR SIMILAR TO ACETALDEHYDE [5] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 492
–shown Pungent, unpleasant [5] 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.
Melting point: -81 °C (-114 °F, NTP 1992)[1]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
−81 °Cshown -114 °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.
−81 °C -81 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−81 °C -114 °F [4] Occupational Safety and Health Administration (OSHA)
−80 °C -80 °C [6] PAC Chemical Database, U.S. Department of Energy
Boiling point: 49 °C (120 °F) at 760 mmHg (NTP, 1992)[1]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
49 °Cshown 120 °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.
49 °C 49 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
49 °C 120 °F [4] Occupational Safety and Health Administration (OSHA)
48 °C 48 °C @760 [mm Hg] [6] PAC Chemical Database, U.S. Department of Energy
Density: 0.805 at 20 °C (68 °F) (USCG, 1999) - Less dense than water[1]
4 values
3 of 4 sources agree on it (most common value).
Value As written Source
–shown 0.805 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): 0.8 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.805 [4] Occupational Safety and Health Administration (OSHA)
– 0.8657 @25 °C [6] PAC Chemical Database, U.S. Department of Energy
Solubility in water: Solubility in water, g/100ml: 20[3]
4 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– 50 to 100 mg/mL at 64 °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.
– SOL IN CHLOROFORM [5] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 492
– In water, 3.06X10+5 mg/L at 25 °C [5] Hazardous Substances Data Bank (HSDB)cites Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 329
–shown Solubility in water, g/100ml: 20 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
log P: 0.59[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow = 0.59 [5] 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 0.59 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: 235 mmHg at 20 °C (68 °F)[1]
5 values
2 of 4 sources agree on it (most common value).
Value As written Source
235 mmHgshown 235 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.
687 mmHg 687 mmHg at 113 °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.
317 mmHg 317 mm Hg at 25 °C [5] 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.
230 mmHg Vapor pressure, kPa at 20 °C: 31.3 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
750 mmHg 750 [mm Hg] @47.7 °C [6] PAC Chemical Database, U.S. Department of Energy
1 more value was reported but failed the checks (unreadable or out of range), so it is not shown.
Flash point: -9--7 °C (15-19 °F, open cup)[5]
5 values
3 of 4 sources agree on it (most common value).
Value As written Source
−9 °C 15 °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.
−30 °C -22 °F (-30 °C) (Closed cup) [5] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 13 ed. Quincy, MA: National Fire Protection Association, 2002., p. 325-100
−9 to −7 °Cshown 15-19 °F (open cup) [5] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 11th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2004., p. 3069
−30 °C -30 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−9 °C 15 °F [4] Occupational Safety and Health Administration (OSHA)
Autoignition temperature: 207 °C[3]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
207 °C 405 °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.
207 °C 405 °F (207 °C) [5] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 13 ed. Quincy, MA: National Fire Protection Association, 2002., p. 325-100
207 °Cshown 207 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Viscosity: 0.3167 cP at 26.7 °C[5]

Value	As written	Source
–	Propionaldehyde appears as a clear colorless liquid with an overpowering fruity-like odor. Less dense than water. Flash point 15 °F. Vapors are heavier than air.	[1] CAMEO Chemicals
–	Liquid	[2] EPA Chemical Data Reporting (CDR)
–	COLOURLESS LIQUID WITH PUNGENT ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	A clear colorless liquid with an overpowering fruity odor.	[4] Occupational Safety and Health Administration (OSHA)
–shown	Water-white liquid	[5] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 1047

Value	As written	Source
–	SUFFOCATING, FRUITY	[5] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association. Fire Protection Guide on Hazardous Materials. 9th ed. Boston, MA: National Fire Protection Association, 1986., p. 49-78
–	CHARACTERISTIC ODOR SIMILAR TO ACETALDEHYDE	[5] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 492
–shown	Pungent, unpleasant	[5] 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.

Value	As written	Source
−81 °Cshown	-114 °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.
−81 °C	-81 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−81 °C	-114 °F	[4] Occupational Safety and Health Administration (OSHA)
−80 °C	-80 °C	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
49 °Cshown	120 °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.
49 °C	49 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
49 °C	120 °F	[4] Occupational Safety and Health Administration (OSHA)
48 °C	48 °C @760 [mm Hg]	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–shown	0.805 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): 0.8	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.805	[4] Occupational Safety and Health Administration (OSHA)
–	0.8657 @25 °C	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	50 to 100 mg/mL at 64 °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.
–	SOL IN CHLOROFORM	[5] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 492
–	In water, 3.06X10+5 mg/L at 25 °C	[5] Hazardous Substances Data Bank (HSDB)cites Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 329
–shown	Solubility in water, g/100ml: 20	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	log Kow = 0.59	[5] 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	0.59	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
235 mmHgshown	235 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.
687 mmHg	687 mmHg at 113 °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.
317 mmHg	317 mm Hg at 25 °C	[5] 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.
230 mmHg	Vapor pressure, kPa at 20 °C: 31.3	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
750 mmHg	750 [mm Hg] @47.7 °C	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
−9 °C	15 °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.
−30 °C	-22 °F (-30 °C) (Closed cup)	[5] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 13 ed. Quincy, MA: National Fire Protection Association, 2002., p. 325-100
−9 to −7 °Cshown	15-19 °F (open cup)	[5] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 11th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2004., p. 3069
−30 °C	-30 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−9 °C	15 °F	[4] Occupational Safety and Health Administration (OSHA)

Value	As written	Source
207 °C	405 °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.
207 °C	405 °F (207 °C)	[5] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 13 ed. Quincy, MA: National Fire Protection Association, 2002., p. 325-100
207 °Cshown	207 °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: 4
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.67
H-bond donors: 0
H-bond acceptors: 1
Rotatable bonds: 1
TPSA (Å²): 17.1
Formal charge: 0
XLogP3: 0.6 PubChem
Complexity: 17 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C62.04%
H10.41%
O27.55%

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: 0.6 Crippen (Wildman and Crippen 1999)
log S (water solubility): -0.51 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.63 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 58.08
log P ≤ 5 (Crippen): 0.6
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 1

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 [7].

Flammable
Harmful or irritant

NFPA 704[5]

H225Highly Flammable liquid and vapor
H315Causes skin irritation
H319Causes serious eye irritation
H335May cause respiratory irritation

Precautionary statements: P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

View all classifications (2)

[7] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH225, H315, H319, H335
[8] European Chemicals Agency (ECHA) · 2,074 reports · DangerH225, H302, H315, H319, H332, H335

Exposure limits

TLV: 20 ppm as TWA[3]
TLV-TWA (Time Weighted Average): 20 ppm [1998][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…[9]
Fresh air, rest. Refer for medical attention.[3]
Remove contaminated clothes. Rinse skin with plenty of water or shower.[3]

Storage

Fireproof. Separated from acids, bases and oxidants. Cool. Keep in the dark. Store only if stabilized.[3]
Store in cool, dry, well-ventilated location. Store away from heat and oxidizers. Outside or detached storage is preferred. Inside storage should be in a standard flammable liquids storage warehouse, room, or cabinet. Separate from oxidizing materials and other reactive hazards.[5]
...Store in cool, well ventilated area away from oxidizers. Where possible, automatically pump liquid from drums or other storage containers to process containers...Metals containers involving the transfer of 5 gallons or more of this chemical should be grounded or bonded. Drums must be equipped with self-closing valves, pressure vacuum bungs, and flame arresters. Use only non-sparking tools and equipment, especially when opening and closing containers of this chemical...[5]

Incompatibilities

Reacts vigorously with oxidizing materials.[5]
Following an incident in which a drum containing bulked drainings (from other drums awaiting reconditioning) fumed and later exploded after sealing, it was found that methyl methacrylate and propionaldehyde can, under certain conditions of mixing, lead to a rapid exothermic reaction.[5]
Incompatible with strong acids, amines. Violent reaction with strong oxidizers. Strong caustics, reducing agents can cause explosive polymerization. Can self-ignite if finely dispersed on porous or combustible material such as fabric. Heat or ultraviolet can cause decomposition.[5]

Safety data sheets on the supplier’s page: VladaChem, Chem-Space.com Database, TCI (Tokyo Chemical Industry).

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]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[6]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[7]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
[8]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[9]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[10]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[11]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[12]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[13]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[14]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[15]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.