1-Allyl-2-methylbenzene

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  • Identifiers

    CAS number
    1587-04-8

    Molecular formula
    C10H12

    SMILES
    CC1=CC=CC=C1CC=C

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Herbal 61.08%
    Green 52.34%
    Spicy 46.9%
    Sweet 40.32%
    Citrus 37.73%
    Woody 33.38%
    Terpenic 31.34%
    Phenolic 30.29%
    Gassy 29.92%
    Floral 28.78%

    Scent© AI

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.61 (neutral)

    Molecular weight
    132.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    182°C

    Flash point est.
    55.85 ˚C

  • Synonyms

    • 1-Allyl-2-methylbenzene
    • 1587-04-8
    • 2-Allyltoluene
    • 1-methyl-2-prop-2-enylbenzene
    • Toluene, o-allyl-
    • Benzene, 1-methyl-2-(2-propen-1-yl)-
    • Benzene, 1-methyl-2-(2-propenyl)-
    • 1-Methyl-2-(2-propenyl)benzene
    • 1-methyl-2-(prop-2-en-1-yl)benzene
    • 3-(2-methylphenyl)-1-propene
    • O-ALLYLTOLUENE
    • 2-Allyl-1-methylbenzene
    • NSC-73972
    • MFCD00060911
    • allyltoluene
    • 2-(Allyl)toluene
    • NSC73972
    • o-Methylallylbenzene
    • 2-Methyl-1-allylbenzene
    • NCIOpen2_000384
    • 3VV89B29FB
    • 1-(2-Methylphenyl)-2-propene
    • DTXSID4074697
    • 1-Allyl-2-methylbenzene, 97%
    • SVIHJJUMPAUQNO-UHFFFAOYSA-N
    • NSC 73972
    • 1-Methyl-2-(2-propen-1-yl)benzene
    • AKOS016013575
    • AS-62580
    • CS-0198962
    • D97323
    • EN300-698337
    • 624-280-4

  • Applications

    1-Allyl-2-methylbenzene (o-allyltoluene, CAS 1587-04-8) is primarily used as a versatile intermediate in organic synthesis: its allylic double bond enables epoxidation to aromatic epoxides for epoxy networks and curing agents, hydroboration–oxidation or homogeneous oxidations to side-chain alcohols/aldehydes/acids for fragrance ingredients and plasticizer precursors, and hydroformylation/hydrogenation to the corresponding propyl or saturated derivatives for specialty monomers/reactive diluents; the methyl-substituted aromatic ring also supports electrophilic substitution (Friedel–Crafts) to assemble pharmaceutical, agrochemical, and performance-chemical scaffolds; additionally, it serves as a building block for allyl-containing copolymers that enhance thermal stability and refractive index, as a precursor to epoxides/diols/halohydrins for UV-curable coatings, and as a model substrate in research on allylic functionalization, allyl-to-propenyl isomerization, and side-chain oxidation chemistry.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 536.17
    methanol 166.93
    isopropanol 539.74
    water 0.1
    ethyl acetate 1024.71
    n-propanol 593.37
    acetone 963.78
    n-butanol 648.43
    acetonitrile 825.21
    DMF 716.84
    toluene 789.26
    isobutanol 475.35
    1,4-dioxane 1739.98
    methyl acetate 909.46
    THF 1993.2
    2-butanone 1130.98
    n-pentanol 422.82
    sec-butanol 561.09
    n-hexane 688.66
    ethylene glycol 44.1
    NMP 607.59
    cyclohexane 736.1
    DMSO 704.52
    n-butyl acetate 2077.5
    n-octanol 434.66
    chloroform 1781.56
    n-propyl acetate 684.67
    acetic acid 209.6
    dichloromethane 2148.88
    cyclohexanone 1335.05
    propylene glycol 89.82
    isopropyl acetate 526.99
    DMAc 528.82
    2-ethoxyethanol 328.47
    isopentanol 483.12
    n-heptane 1122.78
    ethyl formate 577.43
    1,2-dichloroethane 1501.2
    n-hexanol 1240.01
    2-methoxyethanol 425.24
    isobutyl acetate 438.2
    tetrachloromethane 506.6
    n-pentyl acetate 543.18
    transcutol 1143.84
    n-heptanol 431.83
    ethylbenzene 476.24
    MIBK 523.08
    2-propoxyethanol 906.72
    tert-butanol 626.9
    MTBE 947.0
    2-butoxyethanol 377.06
    propionic acid 322.74
    o-xylene 429.37
    formic acid 22.0
    diethyl ether 1516.65
    m-xylene 489.37
    p-xylene 479.04
    chlorobenzene 719.81
    dimethyl carbonate 236.67
    n-octane 288.75
    formamide 63.54
    cyclopentanone 1286.09
    2-pentanone 971.78
    anisole 592.11
    cyclopentyl methyl ether 1135.84
    gamma-butyrolactone 1087.69
    1-methoxy-2-propanol 422.11
    pyridine 1093.05
    3-pentanone 803.26
    furfural 594.55
    n-dodecane 158.44
    diethylene glycol 275.15
    diisopropyl ether 452.59
    tert-amyl alcohol 531.82
    acetylacetone 644.93
    n-hexadecane 180.64
    acetophenone 403.93
    methyl propionate 689.73
    isopentyl acetate 1214.69
    trichloroethylene 1750.12
    n-nonanol 367.21
    cyclohexanol 661.94
    benzyl alcohol 264.56
    2-ethylhexanol 961.86
    isooctanol 319.48
    dipropyl ether 2050.6
    1,2-dichlorobenzene 556.16
    ethyl lactate 177.32
    propylene carbonate 643.48
    n-methylformamide 288.8
    2-pentanol 521.92
    n-pentane 505.3
    1-propoxy-2-propanol 839.82
    1-methoxy-2-propyl acetate 786.46
    2-(2-methoxypropoxy) propanol 372.6
    mesitylene 321.53
    ε-caprolactone 961.06
    p-cymene 430.41
    epichlorohydrin 1437.78
    1,1,1-trichloroethane 1341.61
    2-aminoethanol 111.54
    morpholine-4-carbaldehyde 665.06
    sulfolane 943.49
    2,2,4-trimethylpentane 160.47
    2-methyltetrahydrofuran 1782.78
    n-hexyl acetate 720.93
    isooctane 161.34
    2-(2-butoxyethoxy)ethanol 495.36
    sec-butyl acetate 407.88
    tert-butyl acetate 547.94
    decalin 274.91
    glycerin 84.58
    diglyme 911.63
    acrylic acid 185.71
    isopropyl myristate 340.6
    n-butyric acid 577.31
    acetyl acetate 420.64
    di(2-ethylhexyl) phthalate 209.9
    ethyl propionate 578.58
    nitromethane 468.05
    1,2-diethoxyethane 1251.38
    benzonitrile 469.98
    trioctyl phosphate 187.39
    1-bromopropane 1542.14
    gamma-valerolactone 1024.61
    n-decanol 302.66
    triethyl phosphate 274.59
    4-methyl-2-pentanol 263.51
    propionitrile 818.93
    vinylene carbonate 504.19
    1,1,2-trichlorotrifluoroethane 388.32
    DMS 397.19
    cumene 304.95
    2-octanol 308.58
    2-hexanone 799.08
    octyl acetate 403.88
    limonene 777.51
    1,2-dimethoxyethane 966.83
    ethyl orthosilicate 286.96
    tributyl phosphate 228.3
    diacetone alcohol 414.4
    N,N-dimethylaniline 382.18
    acrylonitrile 614.89
    aniline 434.9
    1,3-propanediol 202.27
    bromobenzene 917.69
    dibromomethane 1797.9
    1,1,2,2-tetrachloroethane 1261.32
    2-methyl-cyclohexyl acetate 497.76
    tetrabutyl urea 337.45
    diisobutyl methanol 424.83
    2-phenylethanol 458.07
    styrene 545.44
    dioctyl adipate 342.64
    dimethyl sulfate 280.35
    ethyl butyrate 1160.93
    methyl lactate 159.96
    butyl lactate 247.19
    diethyl carbonate 531.33
    propanediol butyl ether 251.88
    triethyl orthoformate 555.51
    p-tert-butyltoluene 377.27
    methyl 4-tert-butylbenzoate 378.37
    morpholine 1517.43
    tert-butylamine 513.62
    n-dodecanol 265.2
    dimethoxymethane 709.39
    ethylene carbonate 523.66
    cyrene 251.54
    2-ethoxyethyl acetate 553.32
    2-ethylhexyl acetate 1112.59
    1,2,4-trichlorobenzene 532.08
    4-methylpyridine 1016.18
    dibutyl ether 1019.12
    2,6-dimethyl-4-heptanol 424.83
    DEF 796.46
    dimethyl isosorbide 657.39
    tetrachloroethylene 774.41
    eugenol 296.54
    triacetin 375.29
    span 80 344.15
    1,4-butanediol 93.67
    1,1-dichloroethane 1533.57
    2-methyl-1-pentanol 363.07
    methyl formate 264.7
    2-methyl-1-butanol 491.87
    n-decane 261.58
    butyronitrile 955.24
    3,7-dimethyl-1-octanol 409.64
    1-chlorooctane 568.6
    1-chlorotetradecane 254.92
    n-nonane 320.6
    undecane 198.79
    tert-butylcyclohexane 260.35
    cyclooctane 342.2
    cyclopentanol 596.83
    tetrahydropyran 2212.06
    tert-amyl methyl ether 672.26
    2,5,8-trioxanonane 620.34
    1-hexene 1306.0
    2-isopropoxyethanol 310.89
    2,2,2-trifluoroethanol 64.53
    methyl butyrate 771.23

    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
Alpinia chinensis (China) Alpinia chinensis Rosc., fam. Zingiberaceae 20.5%
Alpinia japonica Alpinia japonica Miq., fam. Zingiberaceae 5.3%
Amomum villosum (China) 1f fruit Amomum villosum Lour., fam. Zingiberaceae 0.2%
Amomum villosum (China) 1c Amomum villosum Lour., fam. Zingiberaceae 0.2%
Amomum villosum (China) 1e Amomum villosum Lour., fam. Zingiberaceae 0.01%
Amomum villosum (China) 1a Amomum villosum Lour. var. xanthioides, fam. Zingiberaceae 0.01%