Acetonitrile

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  • Identifiers

    CAS number
    75-05-8

    Molecular formula
    C2H3N

    SMILES
    CC#N

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Pungent 36.17%
    Ethereal 28.02%
    Nutty 27.92%
    Fishy 27.4%
    Floral 27.32%
    Sweet 26.77%
    Musty 26.71%
    Sharp 24.6%
    Gassy 22.73%
    Almond 22.43%

     

    Flavor
    Bitter 42.75%
    Odorless 21.73%
    Sulfur 20.49%
    Rotten 20.17%
    Nitrile 19.79%
    Formyl 19.71%
    Mousy 19.64%
    Mustard 19.18%
    Decomposing cabbage 18.65%
    Fishy 18.23%

     

    Odor impact est.
    Low

    Odor threshold

    • Odor Threshold Low: 40.0 [mmHg]. Odor Threshold High: 1161.0 [mmHg]. Detection odor threshold from AIHA (mean = 1160 ppm)
    • Low: 70.0 mg/cu m; High: 70.0 mg/cu m; Irritating: 875 mg/cu m

  • Properties

    XLogP3-AA
    0.0

    pKa est.
    7.58 (neutral)

    Molecular weight
    41.05 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -49 °F (NTP, 1992)
    • -44 °C
    • -46 °C
    • -49 °F

    Boiling point

    • 178.9 °F at 760 mmHg (NTP, 1992)
    • 81.6 °C at 760 mm Hg
    • Burns with luminous flame; dielectric constant: 38.8 at 20 °C; constant boiling mixture with water contains 16% H2O and bp: 76 °C
    • 82 °C
    • 179 °F

    Flash point

    • -7.66 ˚C est.
    • 42 °F (NTP, 1992)
    • 12.8 °C
    • 42 °F (6 °C) (Open Cup)
    • 2 °C c.c.
    • 42 °F (open cup)
    • (oc) 42 °F

    Solubility expt.

    • greater than or equal to 100 mg/mL at 72.5 °F (NTP, 1992)
    • In water, >800 g/L at 25 °C
    • In water, infinite solubility at 25 °C
    • Miscible with methanol, methyl acetate, ethyl acetate, ether, acetamide solutions, chloroform, carbon tetrachloride, ethylene chloride, and with many unsaturated hydrocarbons; immiscible with many saturated hydrocarbons (petroleum fractions).
    • Soluble in alcohol
    • For more Solubility (Complete) data for ACETONITRILE (6 total), please visit the HSDB record page.
    • Solubility in water, g/100ml at 20 °C: 1390 (very good)
    • Miscible

  • Synonyms

    • ACETONITRILE
    • Cyanomethane
    • 75-05-8
    • Methyl cyanide
    • Ethanenitrile
    • Ethyl nitrile
    • Methane, cyano-
    • Methanecarbonitrile
    • 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
    • NSC 7593
    • EINECS 200-835-2
    • UNII-Z072SB282N
    • Acetonitrile with 0.1% ammonium acetate
    • DTXSID7020009
    • CHEBI:38472
    • AI3-00327
    • Z072SB282N
    • NSC-7593
    • MFCD00001878
    • DTXCID909
    • UN1648
    • CH3-C#N
    • EC 200-835-2
    • ACETONITRILE WITH 0.1per cent AMMONIUM ACETATE
    • Acetonitrile-1-13C
    • ACETONITRILE (II)
    • ACETONITRILE [II]
    • Acetonitrile [UN1648] [Flammable liquid]
    • ACETONITRILE (MART.)
    • ACETONITRILE [MART.]
    • Acetonitril (GERMAN, DUTCH)
    • Acetonitrile, for DNA synthesis
    • acetnitrile
    • Ethanonitrile
    • Acetonitrile (anhydrous, 99.8%)
    • CCN
    • Acetonitrile, for HPLC, gradient grade, >=99.9%
    • 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 HPLC Solvent]
    • Acetonitrile for preparative HPLC
    • Acetonitrile, anhydrous, <30ppm
    • Acetonitrile, AR, >=99.5%
    • Acetonitrile, Environmental Grade
    • DTXSID20183561
    • NSC7593
    • Acetonitrile, anhydrous, 99.8%
    • Acetonitrile, >=99.5% (GC)
    • Acetonitrile, HPLC gradient Grade
    • STR02933
    • Acetonitrile [for Spectrophotometry]
    • 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%
    • 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 (2-13C, 99%)
    • 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%

  • Applications

    Acetonitrile (CAS 75-05-8) is a polar aprotic solvent widely used as a reaction medium in organic synthesis, supporting SN2 and other catalytic workflows. It is a key solvent for analytical chemistry, especially in HPLC and LC-MS sample preparation and separations. In pharmaceutical and agrochemical manufacturing, it is commonly used as a reaction and purification solvent. It is also employed as a solvent in coatings, inks, and adhesives formulations due to its fast drying. In electrochemical applications, including battery electrolytes, acetonitrile is valued for its wide electrochemical window. Additionally, it serves as a cleaning solvent for precision parts and electronics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 108.03
    methanol 213.56
    isopropanol 78.94
    water 74.38
    ethyl acetate 121.75
    n-propanol 68.1
    acetone 300.05
    n-butanol 49.55
    acetonitrile 229.23
    DMF 768.27
    toluene 53.65
    isobutanol 51.68
    1,4-dioxane 199.56
    methyl acetate 199.08
    THF 185.49
    2-butanone 147.79
    n-pentanol 38.85
    sec-butanol 55.78
    n-hexane 18.32
    ethylene glycol 113.16
    NMP 623.77
    cyclohexane 22.75
    DMSO 378.2
    n-butyl acetate 51.61
    n-octanol 39.73
    chloroform 285.18
    n-propyl acetate 57.61
    acetic acid 291.01
    dichloromethane 226.92
    cyclohexanone 165.61
    propylene glycol 92.58
    isopropyl acetate 63.07
    DMAc 678.93
    2-ethoxyethanol 81.94
    isopentanol 35.95
    n-heptane 12.48
    ethyl formate 99.48
    1,2-dichloroethane 108.99
    n-hexanol 38.73
    2-methoxyethanol 174.21
    isobutyl acetate 35.93
    tetrachloromethane 62.1
    n-pentyl acetate 47.9
    transcutol 208.34
    n-heptanol 25.86
    ethylbenzene 26.17
    MIBK 41.87
    2-propoxyethanol 88.28
    tert-butanol 81.63
    MTBE 68.54
    2-butoxyethanol 54.28
    propionic acid 160.37
    o-xylene 43.64
    formic acid 178.93
    diethyl ether 71.95
    m-xylene 32.86
    p-xylene 42.82
    chlorobenzene 90.61
    dimethyl carbonate 112.84
    n-octane 6.67
    formamide 204.84
    cyclopentanone 257.36
    2-pentanone 82.03
    anisole 71.69
    cyclopentyl methyl ether 86.5
    gamma-butyrolactone 319.12
    1-methoxy-2-propanol 120.62
    pyridine 178.36
    3-pentanone 97.69
    furfural 314.39
    n-dodecane 7.02
    diethylene glycol 104.18
    diisopropyl ether 24.46
    tert-amyl alcohol 64.81
    acetylacetone 158.1
    n-hexadecane 7.63
    acetophenone 84.7
    methyl propionate 138.39
    isopentyl acetate 42.17
    trichloroethylene 247.26
    n-nonanol 34.93
    cyclohexanol 55.28
    benzyl alcohol 62.78
    2-ethylhexanol 26.45
    isooctanol 20.62
    dipropyl ether 38.82
    1,2-dichlorobenzene 83.26
    ethyl lactate 51.46
    propylene carbonate 154.55
    n-methylformamide 266.87
    2-pentanol 34.12
    n-pentane 15.3
    1-propoxy-2-propanol 62.32
    1-methoxy-2-propyl acetate 73.23
    2-(2-methoxypropoxy) propanol 75.17
    mesitylene 21.93
    ε-caprolactone 145.36
    p-cymene 18.92
    epichlorohydrin 174.04
    1,1,1-trichloroethane 142.76
    2-aminoethanol 101.07
    morpholine-4-carbaldehyde 409.5
    sulfolane 334.73
    2,2,4-trimethylpentane 9.09
    2-methyltetrahydrofuran 125.65
    n-hexyl acetate 78.4
    isooctane 5.12
    2-(2-butoxyethoxy)ethanol 82.85
    sec-butyl acetate 36.59
    tert-butyl acetate 57.35
    decalin 12.13
    glycerin 137.83
    diglyme 160.09
    acrylic acid 209.46
    isopropyl myristate 31.76
    n-butyric acid 103.37
    acetyl acetate 123.82
    di(2-ethylhexyl) phthalate 40.81
    ethyl propionate 65.81
    nitromethane 582.34
    1,2-diethoxyethane 64.71
    benzonitrile 102.25
    trioctyl phosphate 26.12
    1-bromopropane 56.89
    gamma-valerolactone 297.64
    n-decanol 26.99
    triethyl phosphate 33.42
    4-methyl-2-pentanol 19.69
    propionitrile 96.59
    vinylene carbonate 167.35
    1,1,2-trichlorotrifluoroethane 220.76
    DMS 123.87
    cumene 19.19
    2-octanol 21.23
    2-hexanone 56.79
    octyl acetate 46.24
    limonene 29.59
    1,2-dimethoxyethane 153.65
    ethyl orthosilicate 28.78
    tributyl phosphate 32.79
    diacetone alcohol 68.75
    N,N-dimethylaniline 59.02
    acrylonitrile 163.67
    aniline 80.58
    1,3-propanediol 83.44
    bromobenzene 87.36
    dibromomethane 135.8
    1,1,2,2-tetrachloroethane 188.32
    2-methyl-cyclohexyl acetate 39.48
    tetrabutyl urea 48.88
    diisobutyl methanol 16.84
    2-phenylethanol 48.1
    styrene 41.62
    dioctyl adipate 52.46
    dimethyl sulfate 236.27
    ethyl butyrate 45.89
    methyl lactate 108.84
    butyl lactate 45.42
    diethyl carbonate 39.8
    propanediol butyl ether 69.55
    triethyl orthoformate 36.22
    p-tert-butyltoluene 19.51
    methyl 4-tert-butylbenzoate 72.16
    morpholine 180.7
    tert-butylamine 50.53
    n-dodecanol 22.12
    dimethoxymethane 182.76
    ethylene carbonate 119.54
    cyrene 81.19
    2-ethoxyethyl acetate 77.72
    2-ethylhexyl acetate 36.3
    1,2,4-trichlorobenzene 118.3
    4-methylpyridine 173.38
    dibutyl ether 42.18
    2,6-dimethyl-4-heptanol 16.84
    DEF 169.52
    dimethyl isosorbide 105.04
    tetrachloroethylene 140.5
    eugenol 67.74
    triacetin 115.54
    span 80 73.08
    1,4-butanediol 45.84
    1,1-dichloroethane 131.52
    2-methyl-1-pentanol 31.3
    methyl formate 215.25
    2-methyl-1-butanol 39.71
    n-decane 10.28
    butyronitrile 70.3
    3,7-dimethyl-1-octanol 33.33
    1-chlorooctane 29.07
    1-chlorotetradecane 14.88
    n-nonane 10.46
    undecane 8.23
    tert-butylcyclohexane 11.52
    cyclooctane 8.13
    cyclopentanol 88.34
    tetrahydropyran 108.75
    tert-amyl methyl ether 54.78
    2,5,8-trioxanonane 120.87
    1-hexene 33.19
    2-isopropoxyethanol 55.1
    2,2,2-trifluoroethanol 155.41
    methyl butyrate 81.0

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction