Benzenepropanenitrile

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  • Identifiers

    CAS number
    645-59-0

    Molecular formula
    C9H9N

    SMILES
    C1=CC=C(C=C1)CCC#N

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1244.0

  • Odor profile

    Floral 75.15%
    Sweet 48.02%
    Green 39.08%
    Spicy 35.55%
    Fresh 35.47%
    Citrus 34.96%
    Rose 34.53%
    Balsamic 32.13%
    Waxy 29.54%
    Metallic 29.39%

    Scent© AI

  • Properties

    XLogP3-AA
    1.7

    Molecular weight
    131.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • -1 °C

    Boiling point

    • 261.00 °C. @ 760.00 mm Hg

    Flash point est.
    106.96 ˚C

  • Synonyms

    • 3-Phenylpropionitrile
    • 3-Phenylpropanenitrile
    • Benzenepropanenitrile
    • 645-59-0
    • HYDROCINNAMONITRILE
    • 2-Phenylethyl cyanide
    • Benzenepropionitrile
    • (2-Cyanoethyl)benzene
    • 3-Phenylpropiononitrile
    • Phenylpropionitrile
    • Phenethyl cyanide
    • Hydrocinnamique nitrile
    • MFCD00001961
    • NSC 16936
    • 1-Cyano-2-phenylethane
    • 1-Phenyl-2-cyanoethane
    • UNII-H2Y1JYN13Q
    • Benzenepropanitrile
    • EINECS 211-447-8
    • H2Y1JYN13Q
    • BRN 0636348
    • 3-phenyl-propionitrile
    • AI3-23733
    • beta-phenylpropionitrile
    • beta-Phenylethyl cyanide
    • beta-Phenyl propionitrile
    • NSC-16936
    • DTXSID4060949
    • CHEBI:85426
    • 4-09-00-01764 (Beilstein Handbook Reference)
    • Benzylacetonitrile
    • MFCD31699963
    • Hydrocinnamique nitrile [French]
    • phenylpropanonitrile
    • 3-phenypropionitrile
    • 3-phenylpropanonitril
    • b-Phenylethyl cyanide
    • b-Phenyl propionitrile
    • .beta.-Phenylpropionitrile
    • .beta.-Phenylethyl cyanide
    • .beta.-Phenyl propionitrile
    • 3-Phenylpropionitrile, 99%
    • SCHEMBL181108
    • DTXCID8044333
    • NSC16936
    • STL445674
    • AKOS000121591
    • BS-23134
    • SY049791
    • SY246292
    • NS00014934
    • P0611
    • EN300-21666
    • D91984
    • Q27158567
    • F0001-1748
    • Z104507980

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 598.88
    methanol 893.96
    isopropanol 291.78
    water 5.35
    ethyl acetate 2201.31
    n-propanol 451.1
    acetone 5688.02
    n-butanol 248.54
    acetonitrile 2573.78
    DMF 5254.23
    toluene 611.59
    isobutanol 241.84
    1,4-dioxane 2931.5
    methyl acetate 2773.59
    THF 3162.79
    2-butanone 2881.43
    n-pentanol 216.91
    sec-butanol 249.92
    n-hexane 44.55
    ethylene glycol 389.42
    NMP 5380.79
    cyclohexane 81.1
    DMSO 10559.28
    n-butyl acetate 985.23
    n-octanol 121.71
    chloroform 3243.4
    n-propyl acetate 1115.52
    acetic acid 1574.57
    dichloromethane 4523.65
    cyclohexanone 2975.54
    propylene glycol 269.0
    isopropyl acetate 827.8
    DMAc 3179.67
    2-ethoxyethanol 695.06
    isopentanol 197.87
    n-heptane 34.73
    ethyl formate 1244.47
    1,2-dichloroethane 3899.55
    n-hexanol 233.38
    2-methoxyethanol 1284.1
    isobutyl acetate 442.65
    tetrachloromethane 470.89
    n-pentyl acetate 429.18
    transcutol 3768.31
    n-heptanol 101.79
    ethylbenzene 250.22
    MIBK 544.2
    2-propoxyethanol 653.1
    tert-butanol 313.48
    MTBE 542.09
    2-butoxyethanol 323.11
    propionic acid 1230.39
    o-xylene 285.5
    formic acid 881.16
    diethyl ether 850.79
    m-xylene 262.05
    p-xylene 319.14
    chlorobenzene 1526.83
    dimethyl carbonate 1335.72
    n-octane 10.52
    formamide 2521.5
    cyclopentanone 5167.72
    2-pentanone 1595.4
    anisole 1004.45
    cyclopentyl methyl ether 1163.12
    gamma-butyrolactone 6326.84
    1-methoxy-2-propanol 719.54
    pyridine 3423.08
    3-pentanone 1568.31
    furfural 4231.63
    n-dodecane 7.73
    diethylene glycol 593.38
    diisopropyl ether 187.42
    tert-amyl alcohol 251.49
    acetylacetone 2885.61
    n-hexadecane 9.4
    acetophenone 997.2
    methyl propionate 2032.01
    isopentyl acetate 643.79
    trichloroethylene 6968.23
    n-nonanol 100.47
    cyclohexanol 325.19
    benzyl alcohol 479.0
    2-ethylhexanol 159.26
    isooctanol 81.27
    dipropyl ether 399.78
    1,2-dichlorobenzene 1205.0
    ethyl lactate 330.06
    propylene carbonate 2227.14
    n-methylformamide 3234.25
    2-pentanol 157.91
    n-pentane 26.69
    1-propoxy-2-propanol 438.42
    1-methoxy-2-propyl acetate 1004.97
    2-(2-methoxypropoxy) propanol 394.64
    mesitylene 143.14
    ε-caprolactone 2126.81
    p-cymene 123.49
    epichlorohydrin 5101.03
    1,1,1-trichloroethane 2241.84
    2-aminoethanol 424.86
    morpholine-4-carbaldehyde 3687.36
    sulfolane 6867.19
    2,2,4-trimethylpentane 16.95
    2-methyltetrahydrofuran 2155.9
    n-hexyl acetate 642.37
    isooctane 11.79
    2-(2-butoxyethoxy)ethanol 609.39
    sec-butyl acetate 512.08
    tert-butyl acetate 733.91
    decalin 44.99
    glycerin 441.32
    diglyme 1651.62
    acrylic acid 1436.27
    isopropyl myristate 166.35
    n-butyric acid 843.48
    acetyl acetate 1638.76
    di(2-ethylhexyl) phthalate 159.89
    ethyl propionate 949.74
    nitromethane 8740.81
    1,2-diethoxyethane 1025.78
    benzonitrile 1065.13
    trioctyl phosphate 106.68
    1-bromopropane 818.27
    gamma-valerolactone 4978.55
    n-decanol 72.87
    triethyl phosphate 260.49
    4-methyl-2-pentanol 86.33
    propionitrile 1042.74
    vinylene carbonate 1960.66
    1,1,2-trichlorotrifluoroethane 2540.47
    DMS 1164.29
    cumene 129.24
    2-octanol 65.92
    2-hexanone 1027.34
    octyl acetate 227.0
    limonene 189.18
    1,2-dimethoxyethane 1624.2
    ethyl orthosilicate 224.78
    tributyl phosphate 174.81
    diacetone alcohol 630.97
    N,N-dimethylaniline 413.35
    acrylonitrile 1945.08
    aniline 837.29
    1,3-propanediol 447.45
    bromobenzene 1656.07
    dibromomethane 2134.86
    1,1,2,2-tetrachloroethane 4051.16
    2-methyl-cyclohexyl acetate 374.61
    tetrabutyl urea 248.61
    diisobutyl methanol 87.34
    2-phenylethanol 393.73
    styrene 468.73
    dioctyl adipate 306.37
    dimethyl sulfate 2614.83
    ethyl butyrate 686.83
    methyl lactate 640.77
    butyl lactate 340.45
    diethyl carbonate 473.14
    propanediol butyl ether 386.35
    triethyl orthoformate 393.93
    p-tert-butyltoluene 109.6
    methyl 4-tert-butylbenzoate 411.32
    morpholine 2722.66
    tert-butylamine 166.87
    n-dodecanol 53.75
    dimethoxymethane 1817.48
    ethylene carbonate 1508.44
    cyrene 501.38
    2-ethoxyethyl acetate 984.06
    2-ethylhexyl acetate 533.53
    1,2,4-trichlorobenzene 1511.71
    4-methylpyridine 2257.15
    dibutyl ether 305.39
    2,6-dimethyl-4-heptanol 87.34
    DEF 1857.23
    dimethyl isosorbide 878.02
    tetrachloroethylene 2521.75
    eugenol 386.01
    triacetin 875.82
    span 80 299.22
    1,4-butanediol 198.66
    1,1-dichloroethane 2225.19
    2-methyl-1-pentanol 178.85
    methyl formate 2636.08
    2-methyl-1-butanol 200.59
    n-decane 14.21
    butyronitrile 606.06
    3,7-dimethyl-1-octanol 134.06
    1-chlorooctane 116.8
    1-chlorotetradecane 37.39
    n-nonane 14.52
    undecane 10.24
    tert-butylcyclohexane 32.58
    cyclooctane 25.1
    cyclopentanol 560.07
    tetrahydropyran 1739.73
    tert-amyl methyl ether 345.17
    2,5,8-trioxanonane 880.07
    1-hexene 174.63
    2-isopropoxyethanol 417.3
    2,2,2-trifluoroethanol 791.25
    methyl butyrate 1207.89

    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

Botanical

Name CAS Botanical Proportion
Mustard, flowers 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 46.5%
Mustard, leaves & stems 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 32.5%
Mustard, root 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 41.5%
Mustard seed (China) 1 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 2.35%
Kohlrabi, green (seed) Brassica oleraceae var. gongylodes, fam. Brassicaceae (Cruciferae) 0.3%