Allylbenzene

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  • Identifiers

    CAS number
    300-57-2

    Molecular formula
    C9H10

    SMILES
    C=CCC1=CC=CC=C1

    Safety labels

    Flammable
    Flammable

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Green 56.27%
    Herbal 53.27%
    Sweet 49.02%
    Spicy 42.5%
    Gassy 33.65%
    Balsamic 32.47%
    Floral 31.16%
    Citrus 29.97%
    Leafy 28.28%
    Pungent 27.94%

     

    Flavor
    Sweet 67.52%
    Green 51.76%
    Balsam 43.19%
    Spice 41.19%
    Floral 39.57%
    Cinnamon 35.84%
    Anise 34.25%
    Hyacinth 31.54%
    Herbal 29.96%
    Fresh 29.93%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.18 (neutral)

    Molecular weight
    118.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    156°C

    Flash point

    • 45.17 ˚C est.

  • Synonyms

    • ALLYLBENZENE
    • 300-57-2
    • 2-Propenylbenzene
    • 3-Phenyl-1-propene
    • Prop-2-enylbenzene
    • 3-Phenylpropene
    • Benzene, 2-propenyl-
    • Benzene, allyl-
    • 1-Benzylethene
    • 1-Phenyl-2-propene
    • 1-Propene, 3-phenyl-
    • Allyl benzene
    • (prop-2-en-1-yl)benzene
    • Benzene, 2-propen-1-yl-
    • EINECS 206-095-7
    • MFCD00008651
    • NSC 18609
    • BRN 1098501
    • 3VT7C9MEQ9
    • DTXSID00861855
    • 4-05-00-01362 (Beilstein Handbook Reference)
    • NSC-18609
    • ALLYLBENZENE-2,3,4,5,6-D5
    • 25988-53-8
    • allyl-benzene
    • 1Benzylethene
    • 3Phenylpropene
    • 2Propenylbenzene
    • 1Phenyl2propene
    • 3Phenyl1propene
    • Benzene, allyl
    • Benzene, propenyl
    • 2-propenyl-benzene
    • Benzene, 2propenyl
    • 1Propene, 3phenyl
    • Allylbenzene, 98%
    • Benzene, 2propen1yl
    • prop-2-en-1-ylbenzene
    • 2-Propen-1-yl-benzene
    • UNII-3VT7C9MEQ9
    • CHEMBL501879
    • DTXCID70810719
    • NSC18609
    • STL268883
    • AKOS000121504
    • CS-W011219
    • FD14063
    • AS-48898
    • Allylbenzene 100 microg/mL in Acetonitrile
    • DB-029432
    • NS00041568
    • P0609
    • EN300-16606
    • 10.14272/HJWLCRVIBGQPNF-UHFFFAOYSA-N.1
    • doi:10.14272/HJWLCRVIBGQPNF-UHFFFAOYSA-N.1
    • Q56435819
    • F0001-0925
    • 206-095-7

  • Applications

    Allylbenzene (CAS 300-57-2) is primarily used as a fragrance/odorant component in perfumery and cosmetics, contributing green and warm notes to fragrances, lotions, and other personal-care products. It is also evaluated as an intermediate for the synthesis of other aroma compounds and flavor-related materials, supporting formulation development in fragrance and flavor applications within regulatory limits. In household products, it can serve as a fragrance ingredient to impart distinct scent profiles in cleaners and laundry products. In industrial manufacturing, it may function as a chemical intermediate for the preparation of substituted phenylpropyl derivatives and other specialty aromatic chemicals. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 929.42
    methanol 333.41
    isopropanol 795.01
    water 0.1
    ethyl acetate 1371.04
    n-propanol 819.09
    acetone 1377.8
    n-butanol 890.37
    acetonitrile 1104.18
    DMF 935.04
    toluene 832.74
    isobutanol 619.01
    1,4-dioxane 1998.16
    methyl acetate 1051.91
    THF 2351.81
    2-butanone 1281.18
    n-pentanol 568.92
    sec-butanol 721.53
    n-hexane 778.06
    ethylene glycol 83.83
    NMP 764.84
    cyclohexane 957.44
    DMSO 1255.5
    n-butyl acetate 2392.01
    n-octanol 462.76
    chloroform 2259.99
    n-propyl acetate 832.83
    acetic acid 466.9
    dichloromethane 2582.35
    cyclohexanone 1592.96
    propylene glycol 160.93
    isopropyl acetate 615.9
    DMAc 597.56
    2-ethoxyethanol 446.11
    isopentanol 660.44
    n-heptane 1447.58
    ethyl formate 722.78
    1,2-dichloroethane 1785.75
    n-hexanol 1547.74
    2-methoxyethanol 668.87
    isobutyl acetate 498.95
    tetrachloromethane 523.07
    n-pentyl acetate 524.37
    transcutol 1587.63
    n-heptanol 468.92
    ethylbenzene 442.27
    MIBK 595.85
    2-propoxyethanol 1152.99
    tert-butanol 790.33
    MTBE 891.23
    2-butoxyethanol 446.78
    propionic acid 524.95
    o-xylene 398.87
    formic acid 44.23
    diethyl ether 1769.03
    m-xylene 487.18
    p-xylene 442.57
    chlorobenzene 790.67
    dimethyl carbonate 306.58
    n-octane 292.74
    formamide 106.55
    cyclopentanone 1569.49
    2-pentanone 1247.77
    anisole 622.81
    cyclopentyl methyl ether 1312.96
    gamma-butyrolactone 1394.05
    1-methoxy-2-propanol 615.07
    pyridine 1324.71
    3-pentanone 950.37
    furfural 801.02
    n-dodecane 160.77
    diethylene glycol 402.7
    diisopropyl ether 507.0
    tert-amyl alcohol 601.14
    acetylacetone 812.62
    n-hexadecane 181.27
    acetophenone 441.92
    methyl propionate 892.82
    isopentyl acetate 1337.54
    trichloroethylene 2011.49
    n-nonanol 387.12
    cyclohexanol 833.92
    benzyl alcohol 301.9
    2-ethylhexanol 1135.23
    isooctanol 337.49
    dipropyl ether 2619.98
    1,2-dichlorobenzene 586.59
    ethyl lactate 229.69
    propylene carbonate 830.27
    n-methylformamide 416.12
    2-pentanol 670.01
    n-pentane 620.77
    1-propoxy-2-propanol 1132.35
    1-methoxy-2-propyl acetate 896.56
    2-(2-methoxypropoxy) propanol 414.08
    mesitylene 321.57
    ε-caprolactone 1158.02
    p-cymene 460.08
    epichlorohydrin 1637.39
    1,1,1-trichloroethane 1478.56
    2-aminoethanol 202.5
    morpholine-4-carbaldehyde 793.31
    sulfolane 1358.15
    2,2,4-trimethylpentane 152.4
    2-methyltetrahydrofuran 2041.95
    n-hexyl acetate 716.98
    isooctane 169.58
    2-(2-butoxyethoxy)ethanol 551.7
    sec-butyl acetate 467.4
    tert-butyl acetate 576.61
    decalin 286.89
    glycerin 149.69
    diglyme 1119.8
    acrylic acid 314.34
    isopropyl myristate 349.4
    n-butyric acid 957.83
    acetyl acetate 560.87
    di(2-ethylhexyl) phthalate 207.37
    ethyl propionate 681.22
    nitromethane 768.23
    1,2-diethoxyethane 1376.32
    benzonitrile 533.68
    trioctyl phosphate 189.1
    1-bromopropane 1792.99
    gamma-valerolactone 1185.3
    n-decanol 313.69
    triethyl phosphate 300.9
    4-methyl-2-pentanol 318.11
    propionitrile 975.96
    vinylene carbonate 629.05
    1,1,2-trichlorotrifluoroethane 547.41
    DMS 424.86
    cumene 279.86
    2-octanol 292.48
    2-hexanone 937.29
    octyl acetate 401.01
    limonene 857.48
    1,2-dimethoxyethane 1190.69
    ethyl orthosilicate 310.69
    tributyl phosphate 240.19
    diacetone alcohol 485.22
    N,N-dimethylaniline 378.15
    acrylonitrile 753.01
    aniline 534.13
    1,3-propanediol 338.99
    bromobenzene 989.05
    dibromomethane 2270.3
    1,1,2,2-tetrachloroethane 1543.12
    2-methyl-cyclohexyl acetate 549.54
    tetrabutyl urea 357.67
    diisobutyl methanol 542.46
    2-phenylethanol 488.59
    styrene 576.72
    dioctyl adipate 388.4
    dimethyl sulfate 371.1
    ethyl butyrate 1365.62
    methyl lactate 226.16
    butyl lactate 282.03
    diethyl carbonate 630.0
    propanediol butyl ether 313.61
    triethyl orthoformate 660.42
    p-tert-butyltoluene 397.05
    methyl 4-tert-butylbenzoate 380.81
    morpholine 1865.06
    tert-butylamine 644.49
    n-dodecanol 276.19
    dimethoxymethane 949.93
    ethylene carbonate 649.48
    cyrene 271.94
    2-ethoxyethyl acetate 549.37
    2-ethylhexyl acetate 1149.62
    1,2,4-trichlorobenzene 563.53
    4-methylpyridine 1126.49
    dibutyl ether 1117.99
    2,6-dimethyl-4-heptanol 542.46
    DEF 966.98
    dimethyl isosorbide 715.63
    tetrachloroethylene 999.55
    eugenol 310.14
    triacetin 431.28
    span 80 391.77
    1,4-butanediol 139.72
    1,1-dichloroethane 1785.65
    2-methyl-1-pentanol 420.3
    methyl formate 357.53
    2-methyl-1-butanol 592.5
    n-decane 267.19
    butyronitrile 1207.72
    3,7-dimethyl-1-octanol 455.33
    1-chlorooctane 585.22
    1-chlorotetradecane 253.83
    n-nonane 326.24
    undecane 200.02
    tert-butylcyclohexane 256.03
    cyclooctane 383.71
    cyclopentanol 806.31
    tetrahydropyran 2602.69
    tert-amyl methyl ether 626.57
    2,5,8-trioxanonane 719.94
    1-hexene 1429.36
    2-isopropoxyethanol 367.9
    2,2,2-trifluoroethanol 99.65
    methyl butyrate 936.58

    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