Allyl acetate

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  • Identifiers

    CAS number
    591-87-7

    Molecular formula
    C5H8O2

    SMILES
    CC(=O)OCC=C

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fruity 95.15%
    Ethereal 76.85%
    Pungent 61.42%
    Rummy 57.76%
    Sharp 55.39%
    Apple 46.91%
    Green 46.82%
    Winey 45.9%
    Sweet 45.76%
    Fermented 39.21%

    Scent© AI

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    8.2 (weak base)

    Molecular weight
    100.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • Freezing point: -96 °C

    Boiling point

    • 103.5 °C

    Flash point est.
    17.42 ˚C

    Flash point expt.

    • 72 °F (NFPA, 2010)
    • 22 °C

    Solubility expt.

    • Soluble in acetone; miscible in ethanol and ethyl ether.
    • 2.8% in water at 20 °C

  • Synonyms

    • Allyl acetate
    • 591-87-7
    • 3-Acetoxypropene
    • Acetic acid, 2-propenyl ester
    • 2-Propenyl ethanoate
    • 3-Acetoxy-1-propene
    • 2-Propenyl acetate
    • prop-2-enyl acetate
    • ACETIC ACID, ALLYL ESTER
    • 2-Propenyl methanoate
    • NSC 7612
    • HSDB 2697
    • prop-2-en-1-yl acetate
    • Acetic acid, 2-propen-1-yl ester
    • EINECS 209-734-8
    • UN2333
    • BRN 1742050
    • DTXSID9024437
    • AI3-22625
    • Allyl acetate, 99%
    • E4U5E5990I
    • 2-Propen-1-ol acetate
    • NSC-7612
    • MFCD00008721
    • ALLYL ACETATE [MI]
    • acetic acid prop-2-enyl ester
    • DTXCID904437
    • 4-02-00-00180 (Beilstein Handbook Reference)
    • prop-2-enyl ethanoate
    • ACETIC ACID, ALLYL ESTER [HSDB]
    • 29467-34-3
    • 3Acetoxypropene
    • UNII-E4U5E5990I
    • 3Acetoxy1propene
    • AllOAc
    • 2Propenyl acetate
    • 2Propenyl ethanoate
    • Acetic Acid Allyl Ester
    • 1-Propen-2-ol acetate
    • SCHEMBL64376
    • Acetic acid, 2propenyl ester
    • ghl.PD_Mitscher_leg0.414
    • ALLYL ALCOHOL, ACETATE
    • WLN: 1VO2U1
    • Acetic acid, 2propen1yl ester
    • CHEMBL1890774
    • 2-Propenyl ester of acetic acid
    • NSC7612
    • CH2=C(CH3)OC(=O)CH3
    • Tox21_200335
    • STL280512
    • AKOS015841096
    • AT33085
    • UN 2333
    • NCGC00091489-01
    • NCGC00091489-02
    • NCGC00257889-01
    • CAS-591-87-7
    • DB-072600
    • A0020
    • NS00022453
    • Allyl acetate [UN2333] [Flammable liquid]
    • A801825
    • A832199
    • Q4488673
    • 209-734-8

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 329.84
    methanol 520.97
    isopropanol 267.96
    water 34.6
    ethyl acetate 168.38
    n-propanol 230.65
    acetone 308.42
    n-butanol 198.49
    acetonitrile 262.56
    DMF 720.08
    toluene 51.17
    isobutanol 180.33
    1,4-dioxane 255.84
    methyl acetate 239.43
    THF 268.23
    2-butanone 238.13
    n-pentanol 139.21
    sec-butanol 233.02
    n-hexane 26.42
    ethylene glycol 154.87
    NMP 556.2
    cyclohexane 14.81
    DMSO 472.33
    n-butyl acetate 69.75
    n-octanol 90.22
    chloroform 243.13
    n-propyl acetate 83.06
    acetic acid 286.22
    dichloromethane 252.37
    cyclohexanone 220.12
    propylene glycol 178.97
    isopropyl acetate 95.45
    DMAc 764.67
    2-ethoxyethanol 243.82
    isopentanol 154.07
    n-heptane 13.68
    ethyl formate 153.82
    1,2-dichloroethane 144.78
    n-hexanol 118.38
    2-methoxyethanol 449.5
    isobutyl acetate 55.08
    tetrachloromethane 45.54
    n-pentyl acetate 63.75
    transcutol 441.04
    n-heptanol 58.71
    ethylbenzene 45.03
    MIBK 105.34
    2-propoxyethanol 216.58
    tert-butanol 264.51
    MTBE 179.93
    2-butoxyethanol 115.84
    propionic acid 226.21
    o-xylene 63.36
    formic acid 182.94
    diethyl ether 135.13
    m-xylene 53.24
    p-xylene 60.98
    chlorobenzene 82.04
    dimethyl carbonate 83.45
    n-octane 8.44
    formamide 166.66
    cyclopentanone 268.99
    2-pentanone 165.79
    anisole 117.68
    cyclopentyl methyl ether 140.34
    gamma-butyrolactone 298.4
    1-methoxy-2-propanol 327.55
    pyridine 155.36
    3-pentanone 137.54
    furfural 306.16
    n-dodecane 10.09
    diethylene glycol 211.12
    diisopropyl ether 41.76
    tert-amyl alcohol 247.82
    acetylacetone 189.64
    n-hexadecane 10.73
    acetophenone 120.27
    methyl propionate 164.53
    isopentyl acetate 72.16
    trichloroethylene 247.69
    n-nonanol 74.94
    cyclohexanol 143.81
    benzyl alcohol 114.0
    2-ethylhexanol 69.67
    isooctanol 51.02
    dipropyl ether 57.26
    1,2-dichlorobenzene 90.57
    ethyl lactate 82.65
    propylene carbonate 161.95
    n-methylformamide 297.54
    2-pentanol 135.1
    n-pentane 21.63
    1-propoxy-2-propanol 135.2
    1-methoxy-2-propyl acetate 98.32
    2-(2-methoxypropoxy) propanol 158.93
    mesitylene 38.86
    ε-caprolactone 186.27
    p-cymene 33.07
    epichlorohydrin 251.29
    1,1,1-trichloroethane 152.82
    2-aminoethanol 217.85
    morpholine-4-carbaldehyde 459.28
    sulfolane 390.45
    2,2,4-trimethylpentane 20.37
    2-methyltetrahydrofuran 224.15
    n-hexyl acetate 119.68
    isooctane 11.05
    2-(2-butoxyethoxy)ethanol 175.35
    sec-butyl acetate 62.02
    tert-butyl acetate 104.86
    decalin 18.77
    glycerin 250.95
    diglyme 280.3
    acrylic acid 218.21
    isopropyl myristate 51.32
    n-butyric acid 203.49
    acetyl acetate 108.04
    di(2-ethylhexyl) phthalate 61.91
    ethyl propionate 94.77
    nitromethane 417.66
    1,2-diethoxyethane 108.67
    benzonitrile 123.81
    trioctyl phosphate 42.63
    1-bromopropane 107.31
    gamma-valerolactone 355.52
    n-decanol 57.0
    triethyl phosphate 51.38
    4-methyl-2-pentanol 76.96
    propionitrile 176.58
    vinylene carbonate 166.51
    1,1,2-trichlorotrifluoroethane 260.0
    DMS 100.42
    cumene 41.0
    2-octanol 51.66
    2-hexanone 110.7
    octyl acetate 68.17
    limonene 48.53
    1,2-dimethoxyethane 348.39
    ethyl orthosilicate 50.23
    tributyl phosphate 55.2
    diacetone alcohol 168.73
    N,N-dimethylaniline 110.34
    acrylonitrile 222.97
    aniline 102.51
    1,3-propanediol 245.57
    bromobenzene 74.01
    dibromomethane 156.17
    1,1,2,2-tetrachloroethane 221.24
    2-methyl-cyclohexyl acetate 68.57
    tetrabutyl urea 78.12
    diisobutyl methanol 43.53
    2-phenylethanol 86.18
    styrene 55.28
    dioctyl adipate 77.61
    dimethyl sulfate 185.55
    ethyl butyrate 65.55
    methyl lactate 140.33
    butyl lactate 70.17
    diethyl carbonate 52.48
    propanediol butyl ether 153.57
    triethyl orthoformate 52.58
    p-tert-butyltoluene 33.59
    methyl 4-tert-butylbenzoate 113.9
    morpholine 289.24
    tert-butylamine 156.38
    n-dodecanol 44.79
    dimethoxymethane 248.25
    ethylene carbonate 119.98
    cyrene 147.66
    2-ethoxyethyl acetate 89.86
    2-ethylhexyl acetate 56.15
    1,2,4-trichlorobenzene 117.38
    4-methylpyridine 205.78
    dibutyl ether 73.45
    2,6-dimethyl-4-heptanol 43.53
    DEF 279.13
    dimethyl isosorbide 188.09
    tetrachloroethylene 143.82
    eugenol 118.12
    triacetin 132.93
    span 80 121.79
    1,4-butanediol 122.25
    1,1-dichloroethane 172.82
    2-methyl-1-pentanol 128.17
    methyl formate 224.49
    2-methyl-1-butanol 164.77
    n-decane 14.5
    butyronitrile 166.33
    3,7-dimethyl-1-octanol 83.55
    1-chlorooctane 48.88
    1-chlorotetradecane 23.68
    n-nonane 14.22
    undecane 11.81
    tert-butylcyclohexane 23.24
    cyclooctane 7.38
    cyclopentanol 173.92
    tetrahydropyran 168.03
    tert-amyl methyl ether 158.26
    2,5,8-trioxanonane 224.26
    1-hexene 70.2
    2-isopropoxyethanol 157.51
    2,2,2-trifluoroethanol 124.08
    methyl butyrate 129.83

    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