2-Phenylethyl chloroacetate

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  • Identifiers

    CAS number
    7476-91-7

    Molecular formula
    C10H11ClO2

    SMILES
    C1=CC=C(C=C1)CCOC(=O)CCl

  • Odor profile

    Fragrance
    Floral 69.51%
    Honey 67.02%
    Rose 65.4%
    Sweet 64.64%
    Balsamic 48.68%
    Fruity 47.76%
    Spicy 35.22%
    Hyacinth 31.26%
    Waxy 29.74%
    Cocoa 29.72%

     

    Flavor
    Sweet 71.65%
    Floral 68.97%
    Fruity 55.03%
    Honey 54.39%
    Rose 50.89%
    Balsam 42.42%
    Chocolate 35.96%
    Waxy 33.76%
    Hyacinth 28.5%
    Mild 28.42%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    5.92 (weak acid)

    Molecular weight
    198.64 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    281°C

    Flash point

    • 131.35 ˚C est.

  • Synonyms

    • phenethyl 2-chloroacetate
    • 7476-91-7
    • Phenethyl chloroacetate
    • Acetic acid, chloro-, 2-phenylethyl ester
    • 2-Phenylethyl chloroacetate
    • 2-phenylethyl 2-chloroacetate
    • Chloro-acetic acid phenethyl ester
    • MSE25Q3K8K
    • Acetic acid, 2-chloro-, 2-phenylethyl ester
    • ACETIC ACID, CHLORO-, PHENETHYL ESTER
    • NSC-404412
    • DTXSID4064717
    • Chloroacetic acid, 2-phenylethyl ester
    • EINECS 231-279-9
    • NSC 404412
    • BRN 2102303
    • UNII-MSE25Q3K8K
    • WLN: G1VO2R
    • 2-Phenylethyl chloroacetate #
    • SCHEMBL2425935
    • DTXCID3047712
    • MFCD01671857
    • NSC404412
    • AKOS006278996
    • AC-18659
    • AS-76648
    • CS-0163295
    • NS00037657
    • D94805
    • 231-279-9

  • Applications

    2-Phenylethyl chloroacetate (CAS 7476-91-7) is used primarily as a reactive intermediate in fragrance chemistry and related specialty esters. In perfumery, it serves as a fragrance ingredient and a synthesis precursor for floral aroma components. It also functions as a building block for polymer and coating formulations, where the chloroacetate group enables subsequent functionalization or crosslinking. In cosmetics and personal care, it is evaluated as a precursor for fragrance-containing formulations and as part of aroma-chemical libraries. In industrial manufacturing and chemical research, it is used to access diverse aroma-chemical derivatives and to explore reactive-site chemistry, subject to appropriate handling and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 139.72
    methanol 184.07
    isopropanol 58.31
    water 0.81
    ethyl acetate 168.23
    n-propanol 81.99
    acetone 400.41
    n-butanol 57.86
    acetonitrile 175.49
    DMF 725.29
    toluene 55.53
    isobutanol 48.71
    1,4-dioxane 371.47
    methyl acetate 182.8
    THF 342.79
    2-butanone 199.38
    n-pentanol 69.88
    sec-butanol 49.11
    n-hexane 3.53
    ethylene glycol 80.02
    NMP 440.95
    cyclohexane 5.04
    DMSO 1415.85
    n-butyl acetate 118.61
    n-octanol 19.92
    chloroform 436.17
    n-propyl acetate 125.87
    acetic acid 302.96
    dichloromethane 488.49
    cyclohexanone 246.24
    propylene glycol 65.24
    isopropyl acetate 81.93
    DMAc 627.28
    2-ethoxyethanol 224.84
    isopentanol 53.76
    n-heptane 3.94
    ethyl formate 97.23
    1,2-dichloroethane 439.53
    n-hexanol 51.65
    2-methoxyethanol 290.41
    isobutyl acetate 73.16
    tetrachloromethane 28.55
    n-pentyl acetate 49.42
    transcutol 1393.11
    n-heptanol 22.12
    ethylbenzene 33.41
    MIBK 78.81
    2-propoxyethanol 145.15
    tert-butanol 93.12
    MTBE 71.69
    2-butoxyethanol 80.95
    propionic acid 117.98
    o-xylene 45.16
    formic acid 162.18
    diethyl ether 97.26
    m-xylene 42.71
    p-xylene 46.32
    chlorobenzene 113.68
    dimethyl carbonate 94.23
    n-octane 1.28
    formamide 346.75
    cyclopentanone 336.56
    2-pentanone 132.71
    anisole 132.13
    cyclopentyl methyl ether 127.54
    gamma-butyrolactone 380.74
    1-methoxy-2-propanol 165.27
    pyridine 299.52
    3-pentanone 117.86
    furfural 377.2
    n-dodecane 1.41
    diethylene glycol 188.71
    diisopropyl ether 23.05
    tert-amyl alcohol 74.14
    acetylacetone 258.08
    n-hexadecane 1.68
    acetophenone 139.18
    methyl propionate 140.03
    isopentyl acetate 97.62
    trichloroethylene 784.01
    n-nonanol 19.88
    cyclohexanol 63.58
    benzyl alcohol 104.79
    2-ethylhexanol 36.68
    isooctanol 20.71
    dipropyl ether 56.29
    1,2-dichlorobenzene 127.68
    ethyl lactate 70.4
    propylene carbonate 166.12
    n-methylformamide 246.64
    2-pentanol 33.51
    n-pentane 2.07
    1-propoxy-2-propanol 102.67
    1-methoxy-2-propyl acetate 148.83
    2-(2-methoxypropoxy) propanol 149.85
    mesitylene 26.11
    ε-caprolactone 189.51
    p-cymene 25.9
    epichlorohydrin 540.14
    1,1,1-trichloroethane 187.35
    2-aminoethanol 107.78
    morpholine-4-carbaldehyde 449.53
    sulfolane 572.89
    2,2,4-trimethylpentane 3.12
    2-methyltetrahydrofuran 172.35
    n-hexyl acetate 66.7
    isooctane 2.28
    2-(2-butoxyethoxy)ethanol 209.56
    sec-butyl acetate 74.31
    tert-butyl acetate 103.42
    decalin 6.33
    glycerin 128.61
    diglyme 466.2
    acrylic acid 151.87
    isopropyl myristate 30.12
    n-butyric acid 117.47
    acetyl acetate 126.43
    di(2-ethylhexyl) phthalate 41.56
    ethyl propionate 98.54
    nitromethane 666.14
    1,2-diethoxyethane 239.0
    benzonitrile 116.14
    trioctyl phosphate 23.1
    1-bromopropane 102.36
    gamma-valerolactone 420.02
    n-decanol 15.47
    triethyl phosphate 58.01
    4-methyl-2-pentanol 25.15
    propionitrile 88.28
    vinylene carbonate 162.56
    1,1,2-trichlorotrifluoroethane 401.15
    DMS 125.51
    cumene 25.71
    2-octanol 13.41
    2-hexanone 118.12
    octyl acetate 35.95
    limonene 38.15
    1,2-dimethoxyethane 374.84
    ethyl orthosilicate 52.34
    tributyl phosphate 39.17
    diacetone alcohol 136.32
    N,N-dimethylaniline 94.46
    acrylonitrile 156.66
    aniline 103.19
    1,3-propanediol 112.71
    bromobenzene 109.64
    dibromomethane 236.07
    1,1,2,2-tetrachloroethane 562.77
    2-methyl-cyclohexyl acetate 80.11
    tetrabutyl urea 56.96
    diisobutyl methanol 23.76
    2-phenylethanol 79.26
    styrene 51.94
    dioctyl adipate 70.48
    dimethyl sulfate 228.22
    ethyl butyrate 94.64
    methyl lactate 97.93
    butyl lactate 58.37
    diethyl carbonate 76.66
    propanediol butyl ether 99.96
    triethyl orthoformate 71.98
    p-tert-butyltoluene 24.18
    methyl 4-tert-butylbenzoate 95.56
    morpholine 380.3
    tert-butylamine 44.82
    n-dodecanol 12.52
    dimethoxymethane 265.94
    ethylene carbonate 126.25
    cyrene 142.26
    2-ethoxyethyl acetate 127.17
    2-ethylhexyl acetate 78.52
    1,2,4-trichlorobenzene 162.26
    4-methylpyridine 198.3
    dibutyl ether 45.35
    2,6-dimethyl-4-heptanol 23.76
    DEF 220.8
    dimethyl isosorbide 231.01
    tetrachloroethylene 336.81
    eugenol 106.12
    triacetin 136.01
    span 80 99.4
    1,4-butanediol 63.08
    1,1-dichloroethane 222.61
    2-methyl-1-pentanol 62.91
    methyl formate 171.93
    2-methyl-1-butanol 51.14
    n-decane 2.09
    butyronitrile 75.52
    3,7-dimethyl-1-octanol 29.48
    1-chlorooctane 15.23
    1-chlorotetradecane 6.86
    n-nonane 1.82
    undecane 1.65
    tert-butylcyclohexane 5.54
    cyclooctane 1.99
    cyclopentanol 70.59
    tetrahydropyran 182.97
    tert-amyl methyl ether 60.37
    2,5,8-trioxanonane 319.62
    1-hexene 24.03
    2-isopropoxyethanol 137.72
    2,2,2-trifluoroethanol 110.11
    methyl butyrate 132.87

    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