Results for:
PubChem ID: 6342

Acetonitrile

Mass-Spectra

Compound Details

Synonymous names
ACETONITRILE
Cyanomethane
Methyl cyanide
75-05-8
Ethanenitrile
Ethyl nitrile
Methanecarbonitrile
Methane, cyano-
Acetonitril
Cyanure de methyl
Methylkyanid
MeCN
USAF EK-488
RCRA waste number U003
Methylkyanid [Czech]
NCI-C60822
148642-19-7
NCMe
Cyanure de methyl [French]
Acetonitril [German, Dutch]
HSDB 42
Acetonitrile, anhydrous
CCRIS 1628
CH3CN
Acetonitrile with 0.1% ammonium acetate
NSC 7593
EINECS 200-835-2
UNII-Z072SB282N
DTXSID7020009
CHEBI:38472
AI3-00327
Z072SB282N
NSC-7593
DTXCID909
CH3-C#N
EC 200-835-2
ACETONITRILE WITH 0.1per cent AMMONIUM ACETATE
MFCD00001878
ACETONITRILE (II)
ACETONITRILE [II]
Acetonitrile [UN1648] [Flammable liquid]
ACETONITRILE (MART.)
ACETONITRILE [MART.]
Acetonitril (GERMAN, DUTCH)
Acetonitrile, for DNA synthesis
acetnitrile
Ethanonitrile
CCN
Acetonitrile, for HPLC, gradient grade, >=99.9%
UN1648
RCRA waste no. U003
acetonitile
acetonitnle
acetonitriie
acteonitril
acteonitrile
actonitrile
methylcyanide
methylnitrile
ace-tonitrile
aceto-nitrile
acetonitrile-
Acetonitrile ACS
CC.equiv.N
Acetonitrile LC-MS
Acetonitrile HPLC grade
H3CCN
ACETONITRILE [MI]
Acetonitrile, LCMS grade
ACETONITRILE CLUSTER
bmse000826
bmse000896
ACETONITRILE [HSDB]
Acetonitrile, HPLC Reagent
WLN: NC1
Acetonitrile, >=99.5%
ACETONITRILE [USP-RS]
Acetonitrile, puriss., 95%
CHEMBL45211
METHYL CYANIDE (MECN)
Acetonitrile, for chromatography
Acetonitrile UV/HPLC ACS grade
Acetonitrile, analytical standard
Acetonitrile for preparative HPLC
Acetonitrile, AR, >=99.5%
Acetonitrile, Environmental Grade
DTXSID20183561
NSC7593
Acetonitrile, anhydrous, 99.8%
Acetonitrile, >=99.5% (GC)
Acetonitrile, HPLC gradient Grade
Acetonitrile (anhydrous, 99.8%)
STR02933
Acetonitrile, far UV/gradient grade
Tox21_202481
Acetonitrile, HPLC Grade (Far UV)
Acetonitrile, p.a., dry, 99.9%
Acetonitrile, ReagentPlus(R), 99%
c1151
STL283937
Acetonitrile, Spectrophotometric Grade
Acetonitrile, >=99.8%, for HPLC
Acetonitrile, for HPLC, >=99.9%
AKOS000269067
InChI=1/C2H3N/c1-2-3/h1H
Acetonitrile, HPLC Plus, >=99.9%
MCULE-8803543318
NA 1648
UN 1648
Acetonitrile, >=99.5%, ACS reagent
Acetonitrile, ACS reagent, >=99.5%
Acetonitrile, AldraSORB(TM), 99.8%
Acetonitrile, purum, >=99.0% (GC)
CAS-75-05-8
Acetonitrile (for HPLC) isocratic grade
Acetonitrile, HPLC grade, >=99.93%
NCGC00091552-01
NCGC00260030-01
Acetonitrile 1000 microg/mL in Methanol
Acetonitrile, purification grade, 99.8%
Ultrapure Acetonitrile, for DNA synthesis
Acetonitrile, biotech. grade, >=99.93%
Acetonitrile, p.a., ACS reagent, 99.8%
Acetonitrile, SAJ first grade, >=99.0%
A0060
A0293
A0793
Acetonitrile, JIS special grade, >=99.5%
NS00002918
Acetonitrile, anhydrous, ZerO2(TM), 99.8%
EN300-21632
Acetonitrile, for HPLC-GC, >=99.8% (GC)
Acetonitrile, for UHPLC, for mass spectrometry
Acetonitrile, Supergradient HPLC Grade (Far UV)
Acetonitrile, spectrophotometric grade, >=99.5%
Q408047
Acetonitrile, for HPLC, for UV, >=99.9% (GC)
Acetonitrile, puriss. p.a., ACS reagent, 99.8%
J-008497
Acetonitrile, for preparative HPLC, >=99.8% (GC)
Acetonitrile, for synthesis of DNA, >=99.9% (GC)
for DNA synthesis, inverted exclamation markY99.9%(GC)
Acetonitrile with 0.1% Trifluoroacetic acid, LC-MS Grade
Acetonitrile, electronic grade, 99.999% trace metals basis
Acetonitrile, for HPLC, gradient grade, >=99.9% (GC)
Acetonitrile, for HPLC, gradient grade, >=99.90% (GC)
Acetonitrile, puriss. p.a., ACS reagent, >=99.5% (GC)
Acetonitrile with 0.1% ammonium acetate, tested for UHPLC-MS
Acetonitrile, for protein sequence analysis, >=99.8% (GC)
Acetonitrile, Vetec(TM) reagent grade, anhydrous, >=99.8%
Acetonitrile, Preparateur, >=99.9% (GC), Customized plastic drum
Acetonitrile, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.5% (GC)
Acetonitrile, Pharmaceutical Secondary Standard; Certified Reference Material
Acetonitrile, Preparateur, >=99.9% (GC), One-time steel-plastic (SP) drum
Alcohol Determination - Acetonitrile, United States Pharmacopeia (USP) Reference Standard
Acetonitrile for oligo synthesis (Water < 10 ppm) NC-0609 2.5L 4 GL45 thread 4 L US38 thread, emp Biotech GmbH
Acetonitrile for oligo synthesis (Water content < 20 ppm) 2.5L GL45 thread, 4L US38 thread emp Biotech GmbH
Residual Solvent - Acetonitrile, Pharmaceutical Secondary Standard; Certified Reference Material
Residual Solvent Class 2 - Acetonitrile, United States Pharmacopeia (USP) Reference Standard
Microorganism:

Yes

IUPAC nameacetonitrile
SMILESCC#N
InchiInChI=1S/C2H3N/c1-2-3/h1H3
FormulaC2H3N
PubChem ID6342
Molweight41.05
LogP0
Atoms3
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationnitriles nitrogen compounds
CHEBI-ID38472
Supernatural-IDSN0408370

mVOC Specific Details

Boiling Point
DegreeReference
81.6 °C peer reviewed
Volatilization
The Henry's Law constant for acetonitrile is 3.45X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that acetonitrile is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 12 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 7.5 days(SRC). Acetonitrile's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Acetonitrile is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 88.8 mm Hg(3).
Literature: (1) Gaffney JS et al; Environ Sci Technol 21: 519-23 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Boublik T et al; The Vapour Pressures of Pure Substances. Vol 17. Amsterdam, Netherlands: Elsevier Sci Publ (1984)
Soil Adsorption
Acetonitrile has a reported measured Koc Value of 2.2(1). According to a classification scheme(2), this Koc value suggests that acetonitrile is expected to have very high mobility in soil(SRC).
Literature: (1) Chu W, Chan KH; Sci Total Environ 248: 1-10 (2000) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
88.8 mm Hg at 25 deg CBoublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANAZhu et al. 2010
ProkaryotaPseudomonas AeruginosaNANAZhu et al. 2010
ProkaryotaStaphylococcus AureusNANAZhu et al. 2010
ProkaryotaPseudomonas AeruginosaNANACarroll et al. 2005
ProkaryotaKlebsiella PneumoniaeNARees et al. 2017
ProkaryotaKlebsiella Pneumoniaeclinical isolate,bacteremic patientsRees et al. 2017
EukaryotaTrichoderma Viriden/aNAWheatley et al. 1997
EukaryotaTrichoderma Pseudokoningiin/aNAWheatley et al. 1997
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiTSBSESI-MSno
ProkaryotaPseudomonas AeruginosaTSBSESI-MSno
ProkaryotaStaphylococcus AureusTSBSESI-MSno
ProkaryotaPseudomonas AeruginosaBlood agarSIFT-MSno
ProkaryotaPseudomonas AeruginosaPseudomonas selectiveSIFT-MSno
ProkaryotaKlebsiella PneumoniaeLBSPME / GCxGC-TOFMSno
ProkaryotaKlebsiella PneumoniaeBHI, LB, MHB, TSBSPME / GCxGC-TOFMSno
EukaryotaTrichoderma VirideMalt extract/Low mediumGC/MSno
EukaryotaTrichoderma PseudokoningiiMalt extract/Low mediumGC/MSno