Propanenitrile, 3-((3Z)-3-hexen-1-yloxy)-

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  • Identifiers

    CAS number
    142653-61-0

    Molecular formula
    C9H15NO

    SMILES
    CC/C=C\CCOCCC#N

    Safety labels

    Acute Toxic
    Acute Toxic

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Green 90.25%
    Fruity 69.56%
    Floral 66.61%
    Fatty 56.09%
    Leafy 48.44%
    Oily 47.95%
    Fresh 47.51%
    Violet 46.64%
    Vegetable 45.57%
    Melon 45.03%

     

    Flavor
    Green 39.32%
    Sulfurous 26.6%
    Metallic 24.02%
    Spicy 22.35%
    Tropical 22.29%
    Vegetable 21.7%
    Oily 21.0%
    Melon 20.65%
    Fresh 19.49%
    Herbal 19.32%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    6.67 (neutral)

    Molecular weight
    153.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    241°C

    Flash point

    • 101.69 ˚C est.

  • Synonyms

    • 3-(cis-3-hexenyloxy)propanenitril
    • 142653-61-0
    • Propanenitrile, 3-((3Z)-3-hexenyloxy)-
    • Propanenitrile, 3-((3Z)-3-hexen-1-yloxy)-
    • 3-[(Z)-hex-3-enoxy]propanenitrile
    • EC 415-220-6
    • Propanenitrile, 3-[(3Z)-3-hexenyloxy]-
    • 3-((3Z)-3-Hexen-1-yloxy)propanenitrile
    • 3-[(3Z)-3-Hexen-1-yloxy]propanenitrile
    • Propanenitrile, 3-[(3Z)-3-hexen-1-yloxy]-
    • 3-[(3Z)-Hex-3-en-1-yloxy]propanenitrile
    • SCHEMBL1793844
    • DTXSID7051717
    • TVSGBEJPUDTIBF-ARJAWSKDSA-N
    • Propanenitrile,3-[(3Z)-3-hexenyloxy]-
    • NS00011446
    • 415-220-6

  • Applications

    Propanenitrile, 3-((3Z)-3-hexen-1-yloxy)- is primarily used as a synthetic intermediate and fragrance-related ingredient in the fragrance industry, with the cis-3-hexenyl moiety contributing a green, fresh note. It is commonly used as a precursor or fragrance component in perfumes, cosmetics, and personal care products to augment aroma or serve as a fragrance building block. It may also function as an input in industrial manufacturing for the synthesis of specialty chemicals and nitrile-containing compounds used in materials and polymer-related applications. In household products such as air fresheners and cleaners, it can be employed as an aroma additive to impart a fresh scent. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 918.64
    methanol 1085.72
    isopropanol 641.81
    water 1.76
    ethyl acetate 1160.96
    n-propanol 669.57
    acetone 2336.33
    n-butanol 509.57
    acetonitrile 1260.84
    DMF 2118.79
    toluene 491.22
    isobutanol 461.31
    1,4-dioxane 1886.12
    methyl acetate 1060.99
    THF 1918.18
    2-butanone 1199.62
    n-pentanol 360.01
    sec-butanol 482.13
    n-hexane 197.3
    ethylene glycol 390.43
    NMP 1633.9
    cyclohexane 645.77
    DMSO 3617.11
    n-butyl acetate 712.44
    n-octanol 181.9
    chloroform 3135.76
    n-propyl acetate 621.33
    acetic acid 1485.96
    dichloromethane 2972.52
    cyclohexanone 1677.41
    propylene glycol 420.67
    isopropyl acetate 560.3
    DMAc 1540.27
    2-ethoxyethanol 641.32
    isopentanol 354.7
    n-heptane 174.21
    ethyl formate 521.16
    1,2-dichloroethane 1897.59
    n-hexanol 449.07
    2-methoxyethanol 1033.67
    isobutyl acetate 353.92
    tetrachloromethane 606.77
    n-pentyl acetate 352.56
    transcutol 2228.36
    n-heptanol 149.59
    ethylbenzene 193.47
    MIBK 382.19
    2-propoxyethanol 688.49
    tert-butanol 740.21
    MTBE 704.22
    2-butoxyethanol 313.68
    propionic acid 891.22
    o-xylene 254.59
    formic acid 436.59
    diethyl ether 1065.04
    m-xylene 258.87
    p-xylene 258.9
    chlorobenzene 709.34
    dimethyl carbonate 367.38
    n-octane 44.0
    formamide 600.9
    cyclopentanone 1840.96
    2-pentanone 886.8
    anisole 436.19
    cyclopentyl methyl ether 964.86
    gamma-butyrolactone 1741.48
    1-methoxy-2-propanol 711.11
    pyridine 1564.71
    3-pentanone 806.85
    furfural 1252.85
    n-dodecane 33.9
    diethylene glycol 678.04
    diisopropyl ether 256.01
    tert-amyl alcohol 480.65
    acetylacetone 1079.59
    n-hexadecane 39.16
    acetophenone 410.36
    methyl propionate 856.41
    isopentyl acetate 490.34
    trichloroethylene 3009.1
    n-nonanol 154.53
    cyclohexanol 723.46
    benzyl alcohol 337.94
    2-ethylhexanol 257.4
    isooctanol 126.09
    dipropyl ether 540.66
    1,2-dichlorobenzene 586.72
    ethyl lactate 260.03
    propylene carbonate 809.02
    n-methylformamide 869.72
    2-pentanol 347.98
    n-pentane 189.2
    1-propoxy-2-propanol 510.85
    1-methoxy-2-propyl acetate 570.44
    2-(2-methoxypropoxy) propanol 371.14
    mesitylene 170.16
    ε-caprolactone 1029.93
    p-cymene 137.88
    epichlorohydrin 1557.69
    1,1,1-trichloroethane 1606.72
    2-aminoethanol 483.11
    morpholine-4-carbaldehyde 1319.93
    sulfolane 2074.32
    2,2,4-trimethylpentane 60.69
    2-methyltetrahydrofuran 1491.66
    n-hexyl acetate 460.28
    isooctane 45.77
    2-(2-butoxyethoxy)ethanol 507.79
    sec-butyl acetate 348.42
    tert-butyl acetate 524.5
    decalin 118.93
    glycerin 531.16
    diglyme 1135.51
    acrylic acid 807.51
    isopropyl myristate 180.81
    n-butyric acid 980.66
    acetyl acetate 817.21
    di(2-ethylhexyl) phthalate 175.24
    ethyl propionate 482.71
    nitromethane 2404.53
    1,2-diethoxyethane 852.55
    benzonitrile 546.58
    trioctyl phosphate 122.79
    1-bromopropane 1132.5
    gamma-valerolactone 1597.54
    n-decanol 116.6
    triethyl phosphate 233.97
    4-methyl-2-pentanol 159.87
    propionitrile 759.23
    vinylene carbonate 771.2
    1,1,2-trichlorotrifluoroethane 1449.71
    DMS 495.04
    cumene 120.47
    2-octanol 109.02
    2-hexanone 567.2
    octyl acetate 218.89
    limonene 264.34
    1,2-dimethoxyethane 1090.81
    ethyl orthosilicate 225.16
    tributyl phosphate 171.82
    diacetone alcohol 461.92
    N,N-dimethylaniline 275.13
    acrylonitrile 887.28
    aniline 557.32
    1,3-propanediol 532.8
    bromobenzene 842.8
    dibromomethane 2038.55
    1,1,2,2-tetrachloroethane 2397.34
    2-methyl-cyclohexyl acetate 334.35
    tetrabutyl urea 242.87
    diisobutyl methanol 161.7
    2-phenylethanol 317.94
    styrene 310.6
    dioctyl adipate 308.22
    dimethyl sulfate 713.15
    ethyl butyrate 524.7
    methyl lactate 408.24
    butyl lactate 257.7
    diethyl carbonate 346.05
    propanediol butyl ether 355.29
    triethyl orthoformate 347.6
    p-tert-butyltoluene 135.33
    methyl 4-tert-butylbenzoate 309.47
    morpholine 1858.97
    tert-butylamine 484.2
    n-dodecanol 100.09
    dimethoxymethane 982.49
    ethylene carbonate 677.94
    cyrene 370.96
    2-ethoxyethyl acetate 539.63
    2-ethylhexyl acetate 401.49
    1,2,4-trichlorobenzene 688.63
    4-methylpyridine 1062.55
    dibutyl ether 384.95
    2,6-dimethyl-4-heptanol 161.7
    DEF 1004.46
    dimethyl isosorbide 598.24
    tetrachloroethylene 1677.12
    eugenol 294.53
    triacetin 539.83
    span 80 353.11
    1,4-butanediol 263.9
    1,1-dichloroethane 1695.72
    2-methyl-1-pentanol 265.77
    methyl formate 622.56
    2-methyl-1-butanol 355.73
    n-decane 55.77
    butyronitrile 641.58
    3,7-dimethyl-1-octanol 194.23
    1-chlorooctane 190.43
    1-chlorotetradecane 81.58
    n-nonane 59.77
    undecane 41.08
    tert-butylcyclohexane 89.09
    cyclooctane 138.9
    cyclopentanol 764.1
    tetrahydropyran 2115.96
    tert-amyl methyl ether 433.41
    2,5,8-trioxanonane 731.14
    1-hexene 415.2
    2-isopropoxyethanol 439.48
    2,2,2-trifluoroethanol 482.01
    methyl butyrate 637.41

    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