Propionitrile

Athanor · official

C₃H₅N · 55.08 g/mol

IUPAC name: propanenitrile

Also called propanenitrile, ethyl cyanide

Reagents

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Drawn from its SMILES with RDKit

DangerHighly Flammable liquid and vapor · Fatal if swallowed or in contact with skin · Fatal if swallowed · Fatal in contact with skin · Causes serious eye irritation · Toxic if inhaled · Harmful if inhaled · Harmful to aquatic life with long lasting effects

Names and identifiers

IUPAC name: propanenitrile
Synonyms: propanenitrile, ethyl cyanide, Propanenitrile
+ 37 more
Ethyl cyanide, Propiononitrile, Cyanoethane, Propionic nitrile, Propylnitrile, Ether cyanatus, Hydrocyanic ether, Propannitril, Ethylkyanid, RCRA waste number P101, n-Propanenitrile, DTXSID1021879, E16N05FX3S, NSC-7966, DTXCID401879, CHEBI:26307, RefChem:6168, 203-464-4, NSC 7966, EtCN, MFCD00001948, CH3CHCN, C2H5CN, Ethylkyanid [Czech], Propannitril [Czech], Propionitril, CCRIS 4706, HSDB 117, EINECS 203-464-4, UN2404, RCRA waste no. P101, BRN 0773680, propanonitrile, proprionitrile, UNII-E16N05FX3S, AI3-08777, EINECS 268-599-3
Molecular formula: C₃H₅N
Empirical formula: C₃H₅N
Molecular weight: 55.08 g/mol
Exact mass: 55.04220
CAS number: 107-12-0
PubChem CID: 7854
Canonical SMILES: CCC#N
Isomeric SMILES: CCC#N
InChI: InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3
InChIKey: FVSKHRXBFJPNKK-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Colorless liquid[5]
5 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Propionitrile appears as a colorless liquid with an ether-like odor. Density 0.683 g / cm3. Flash point 61 °F. Toxic by inhalation, skin absorption, and ingestion. Vapors are heavier than air. Used as a solvent, and to make other chemicals. [1] CAMEO Chemicals
– CBI [2] EPA Chemical Data Reporting (CDR)
– COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless liquid with a pleasant, sweetish, ethereal odor. [Note: Forms cyanide in the body.] [4] The National Institute for Occupational Safety and Health (NIOSH)
–shown Colorless liquid [5] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. DHHS (NIOSH) Publication No. 97-140. Washington, D.C. U.S. Government Printing Office, 1997., p. 266
Odor: Pleasant, sweetish, ethereal odor.[5]
Melting point: -92 °C (-133 °F, EPA 1998)[1]
4 values
3 of 4 sources agree on it (most common value).
Value As written Source
−92 °Cshown -133 °F (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
−92 °C -92 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−103.5 °C -103.5 °C [6] PAC Chemical Database, U.S. Department of Energy
−92 °C -133 °F [4] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 97.1 °C @760 [mmHg][6]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
97 °C 207 °F at 760 mmHg (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
97 °C 97 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
97.1 °Cshown 97.1 °C @760 [mm Hg] [6] PAC Chemical Database, U.S. Department of Energy
97 °C 207 °F [4] The National Institute for Occupational Safety and Health (NIOSH)
Density: 0.783 @25 °C[6]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
– 0.802 at 32 °F (EPA, 1998) - Less dense than water [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
– Relative density (water = 1): 0.78 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown 0.783 @25 °C [6] PAC Chemical Database, U.S. Department of Energy
– 0.78 [4] The National Institute for Occupational Safety and Health (NIOSH)
1 more value was reported but failed the checks (unreadable or out of range), so it is not shown.
Solubility in water: Solubility in water, g/100ml at 20 °C: 10 (good)[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 73 °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, 1.03X10+5 mg/l @ 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. 584
–shown Solubility in water, g/100ml at 20 °C: 10 (good) [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 11.9% [4] The National Institute for Occupational Safety and Health (NIOSH)
log P: 0.16[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow= 0.16 [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 0.16 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
pKa: pKa = 33.54[5]
Vapor pressure: Vapor pressure, kPa at 20 °C: 5.2[3]
5 values
3 of 4 sources agree on it (most common value).
Value As written Source
40 mmHg 40 mmHg at 71.6 °F (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
40 mmHg Vapor pressure: 40 mm Hg @ 22 °C [5] Hazardous Substances Data Bank (HSDB)cites Clayton, G.D., F.E. Clayton (eds.) Patty's Industrial Hygiene and Toxicology. Volumes 2A, 2B, 2C, 2D, 2E, 2F: Toxicology. 4th ed. New York, NY: John Wiley & Sons Inc., 1993-1994., p. 3144
47.4 mmHg 47.4 mm Hg @ 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.
39 mmHgshown Vapor pressure, kPa at 20 °C: 5.2 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
35 mmHg 35 [mm Hg] @20 °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: 2.0 °C (35.6 °F, EPA 1998)[1]
5 values
4 of 4 sources agree on it (most common value).
Value As written Source
2.0 °Cshown 35.6 °F (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
2 °C 36 °F (2 °C) (Closed Cup) [5] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-81
16 °C 16 °C (Open Cup) [5] Hazardous Substances Data Bank (HSDB)cites ITII. Toxic and Hazardous Industrial Chemicals Safety Manual. Tokyo, Japan: The International Technical Information Institute, 1988., p. 445
2 °C 2 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
2 °C 36 °F [4] The National Institute for Occupational Safety and Health (NIOSH)
Autoignition temperature: 510 °C[3]
Viscosity: 0.454 cP @ 15 °C[5]
2 values
Only one source reports it.
Value As written Source
–shown 0.454 cP @ 15 °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. 584
– 0.389 cP @ 30 °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. 584
1 more value was reported but failed the checks (unreadable or out of range), so it is not shown.

Value	As written	Source
–	Propionitrile appears as a colorless liquid with an ether-like odor. Density 0.683 g / cm3. Flash point 61 °F. Toxic by inhalation, skin absorption, and ingestion. Vapors are heavier than air. Used as a solvent, and to make other chemicals.	[1] CAMEO Chemicals
–	CBI	[2] EPA Chemical Data Reporting (CDR)
–	COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless liquid with a pleasant, sweetish, ethereal odor. [Note: Forms cyanide in the body.]	[4] The National Institute for Occupational Safety and Health (NIOSH)
–shown	Colorless liquid	[5] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. DHHS (NIOSH) Publication No. 97-140. Washington, D.C. U.S. Government Printing Office, 1997., p. 266

Value	As written	Source
−92 °Cshown	-133 °F (EPA, 1998)	[1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
−92 °C	-92 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−103.5 °C	-103.5 °C	[6] PAC Chemical Database, U.S. Department of Energy
−92 °C	-133 °F	[4] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
97 °C	207 °F at 760 mmHg (EPA, 1998)	[1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
97 °C	97 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
97.1 °Cshown	97.1 °C @760 [mm Hg]	[6] PAC Chemical Database, U.S. Department of Energy
97 °C	207 °F	[4] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	0.802 at 32 °F (EPA, 1998) - Less dense than water	[1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
–	Relative density (water = 1): 0.78	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown	0.783 @25 °C	[6] PAC Chemical Database, U.S. Department of Energy
–	0.78	[4] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	50 to 100 mg/mL at 73 °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, 1.03X10+5 mg/l @ 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. 584
–shown	Solubility in water, g/100ml at 20 °C: 10 (good)	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	11.9%	[4] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	log Kow= 0.16	[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	0.16	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
40 mmHg	40 mmHg at 71.6 °F (EPA, 1998)	[1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
40 mmHg	Vapor pressure: 40 mm Hg @ 22 °C	[5] Hazardous Substances Data Bank (HSDB)cites Clayton, G.D., F.E. Clayton (eds.) Patty's Industrial Hygiene and Toxicology. Volumes 2A, 2B, 2C, 2D, 2E, 2F: Toxicology. 4th ed. New York, NY: John Wiley & Sons Inc., 1993-1994., p. 3144
47.4 mmHg	47.4 mm Hg @ 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.
39 mmHgshown	Vapor pressure, kPa at 20 °C: 5.2	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
35 mmHg	35 [mm Hg] @20 °C	[6] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
2.0 °Cshown	35.6 °F (EPA, 1998)	[1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
2 °C	36 °F (2 °C) (Closed Cup)	[5] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-81
16 °C	16 °C (Open Cup)	[5] Hazardous Substances Data Bank (HSDB)cites ITII. Toxic and Hazardous Industrial Chemicals Safety Manual. Tokyo, Japan: The International Technical Information Institute, 1988., p. 445
2 °C	2 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
2 °C	36 °F	[4] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–shown	0.454 cP @ 15 °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. 584
–	0.389 cP @ 30 °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. 584

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: 0
TPSA (Å²): 23.8
Formal charge: 0
XLogP3: 0.2 PubChem
Complexity: 38 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

C65.42%
H9.15%
N25.43%

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: 0.92 Crippen (Wildman and Crippen 1999)
log S (water solubility): -0.76 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.7 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 55.08
log P ≤ 5 (Crippen): 0.92
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

Most widely reported: 174 company reports to ECHA. Source [7].

Flammable
Acute toxicity
Harmful or irritant

NFPA 704[5]

H225Highly Flammable liquid and vapor
H300+H310Fatal if swallowed or in contact with skin (59.8% of reports)
H300Fatal if swallowed (98.9% of reports)
H310Fatal in contact with skin (98.3% of reports)
H319Causes serious eye irritation (97.7% of reports)
H331Toxic if inhaled (60.9% of reports)
H332Harmful if inhaled (34.5% of reports)
H412Harmful to aquatic life with long lasting effects (59.8% of reports)

Precautionary statements: P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P321, P330, P337+P317, P361+P364, P370+P378, P403+P233, P403+P235, P405, P501

Exposure limits

PEL: None[4]
REL: TWA 6 ppm (14 mg/m3)[4]
IDLH: N.D. See: IDLH index[4]

First aid

Warning: Effects, including skin reactions, may be delayed. Caution is advised. Vital signs should be monitored closely. Heart palpitation may begin within minutes after exposure. Note: Propionitrile is very readily absorbed through the skin. Signs and Symptoms of Propionitrile Exposure: Signs and symptoms of acute exposure to propionitrile may include hypertension (high blood pressure) and tachycardia (rapid heart rate), followed by hypotension (low blood pressure) and bradycardia (slow heart rate).[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…[8]
(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: Water flush immediately - If this chemical contacts the skin, immediately flush the contaminated skin with water. If this chemical penetrates the clothing, immediately remove the clothing and flush the skin with water.[4]
Fresh air, rest. Artificial respiration may be needed. No mouth-to-mouth artificial respiration. Refer immediately for medical attention.[3]

Storage

Fireproof. Keep in a well-ventilated room. Separated from strong oxidants, acids and food and feedstuffs.[3]

Incompatibilities

Strong oxidizers & reducing agents, strong acids & bases [Note: Hydrogen cyanide is produced when propionitrile is heated to decomposition].[5]
Poisonous ... On contact with acids.[5]
After refluxing for 24 hr at 105 °C, a mixture (with N-bromosuccinimide) exploded, possibly due to dehydrohalogenation of the bromonitrile to acrylonitrile, and polymerization of the latter.[5]
Strong oxidizers & reducing agents, strong acids & bases [Note: Hydrogen cyanide is produced when propionitrile is heated to decomposition.][4]

Safety data sheets on the supplier’s page: 001Chemical, Sigma-Aldrich, VladaChem.

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]The National Institute for Occupational Safety and Health (NIOSH) · Public domain (US CDC) · 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]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[8]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[9]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[10]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[11]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[12]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[13]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[14]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.