3-Propenyl-benzoic acid methyl ester

Overview IFRA Botanical Request a quote

  • Identifiers

    Molecular formula
    C11H12O2

    SMILES
    CC=CC1=CC(=CC=C1)C(=O)OC

  • Odor profile

    Sweet 87.31%
    Fruity 75.27%
    Floral 69.28%
    Spicy 54.98%
    Balsamic 51.91%
    Cherry 51.79%
    Herbal 49.46%
    Anisic 44.23%
    Green 43.61%
    Cinnamon 43.02%

    Scent© AI

  • Properties

    XLogP3-AA
    3.4

    Molecular weight
    176.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    262°C

    Flash point est.
    113.35 ˚C

  • Synonyms

    • SCHEMBL850750
    • NESMQGOPDRVAKX-UHFFFAOYSA-N
    • 3-propenyl-benzoic acid methyl ester

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 999.65
    methanol 1052.07
    isopropanol 637.78
    water 0.21
    ethyl acetate 1659.38
    n-propanol 769.03
    acetone 1982.68
    n-butanol 762.45
    acetonitrile 1895.01
    DMF 3927.8
    toluene 1386.39
    isobutanol 539.32
    1,4-dioxane 1616.71
    methyl acetate 1539.3
    THF 1870.91
    2-butanone 1799.79
    n-pentanol 521.63
    sec-butanol 701.32
    n-hexane 88.54
    ethylene glycol 155.25
    NMP 2526.58
    cyclohexane 130.46
    DMSO 2479.8
    n-butyl acetate 946.02
    n-octanol 218.68
    chloroform 3618.55
    n-propyl acetate 867.85
    acetic acid 708.93
    dichloromethane 4478.77
    cyclohexanone 1864.43
    propylene glycol 197.21
    isopropyl acetate 650.85
    DMAc 1816.5
    2-ethoxyethanol 814.37
    isopentanol 623.81
    n-heptane 35.17
    ethyl formate 847.33
    1,2-dichloroethane 3388.71
    n-hexanol 503.8
    2-methoxyethanol 1337.15
    isobutyl acetate 394.22
    tetrachloromethane 386.52
    n-pentyl acetate 427.96
    transcutol 2986.96
    n-heptanol 206.55
    ethylbenzene 505.9
    MIBK 626.15
    2-propoxyethanol 786.11
    tert-butanol 794.57
    MTBE 993.84
    2-butoxyethanol 413.35
    propionic acid 634.28
    o-xylene 562.07
    formic acid 266.98
    diethyl ether 1416.75
    m-xylene 631.46
    p-xylene 474.45
    chlorobenzene 1305.11
    dimethyl carbonate 672.33
    n-octane 15.71
    formamide 821.23
    cyclopentanone 2182.37
    2-pentanone 1539.84
    anisole 1074.38
    cyclopentyl methyl ether 1124.86
    gamma-butyrolactone 2240.6
    1-methoxy-2-propanol 961.29
    pyridine 2265.26
    3-pentanone 1209.08
    furfural 1743.01
    n-dodecane 12.47
    diethylene glycol 499.4
    diisopropyl ether 284.32
    tert-amyl alcohol 762.36
    acetylacetone 1163.32
    n-hexadecane 15.46
    acetophenone 853.81
    methyl propionate 1470.89
    isopentyl acetate 669.38
    trichloroethylene 5803.1
    n-nonanol 185.16
    cyclohexanol 643.23
    benzyl alcohol 709.55
    2-ethylhexanol 281.21
    isooctanol 163.97
    dipropyl ether 369.04
    1,2-dichlorobenzene 1045.33
    ethyl lactate 273.25
    propylene carbonate 1010.08
    n-methylformamide 1862.38
    2-pentanol 556.14
    n-pentane 79.9
    1-propoxy-2-propanol 515.46
    1-methoxy-2-propyl acetate 644.51
    2-(2-methoxypropoxy) propanol 387.68
    mesitylene 284.08
    ε-caprolactone 1396.86
    p-cymene 160.08
    epichlorohydrin 3146.11
    1,1,1-trichloroethane 2061.98
    2-aminoethanol 367.81
    morpholine-4-carbaldehyde 1732.16
    sulfolane 2306.93
    2,2,4-trimethylpentane 46.83
    2-methyltetrahydrofuran 1662.11
    n-hexyl acetate 627.88
    isooctane 36.44
    2-(2-butoxyethoxy)ethanol 634.5
    sec-butyl acetate 487.67
    tert-butyl acetate 655.81
    decalin 77.74
    glycerin 277.65
    diglyme 1300.54
    acrylic acid 638.88
    isopropyl myristate 180.38
    n-butyric acid 783.15
    acetyl acetate 610.57
    di(2-ethylhexyl) phthalate 160.57
    ethyl propionate 730.01
    nitromethane 2088.48
    1,2-diethoxyethane 902.33
    benzonitrile 1036.65
    trioctyl phosphate 115.69
    1-bromopropane 1484.05
    gamma-valerolactone 2075.11
    n-decanol 126.95
    triethyl phosphate 189.23
    4-methyl-2-pentanol 248.68
    propionitrile 1281.34
    vinylene carbonate 988.02
    1,1,2-trichlorotrifluoroethane 1433.81
    DMS 580.08
    cumene 244.66
    2-octanol 151.03
    2-hexanone 818.46
    octyl acetate 247.13
    limonene 239.13
    1,2-dimethoxyethane 1260.96
    ethyl orthosilicate 181.2
    tributyl phosphate 165.25
    diacetone alcohol 693.16
    N,N-dimethylaniline 522.72
    acrylonitrile 1819.06
    aniline 1259.27
    1,3-propanediol 511.93
    bromobenzene 1530.4
    dibromomethane 2654.29
    1,1,2,2-tetrachloroethane 3691.65
    2-methyl-cyclohexyl acetate 310.6
    tetrabutyl urea 225.89
    diisobutyl methanol 143.86
    2-phenylethanol 515.74
    styrene 779.15
    dioctyl adipate 260.04
    dimethyl sulfate 908.23
    ethyl butyrate 534.85
    methyl lactate 405.28
    butyl lactate 296.17
    diethyl carbonate 339.53
    propanediol butyl ether 388.03
    triethyl orthoformate 275.74
    p-tert-butyltoluene 156.32
    methyl 4-tert-butylbenzoate 372.69
    morpholine 2186.53
    tert-butylamine 489.38
    n-dodecanol 89.37
    dimethoxymethane 1724.99
    ethylene carbonate 747.88
    cyrene 399.98
    2-ethoxyethyl acetate 670.11
    2-ethylhexyl acetate 541.46
    1,2,4-trichlorobenzene 1205.66
    4-methylpyridine 2593.87
    dibutyl ether 357.62
    2,6-dimethyl-4-heptanol 143.86
    DEF 1974.16
    dimethyl isosorbide 667.15
    tetrachloroethylene 2125.09
    eugenol 401.97
    triacetin 473.1
    span 80 308.64
    1,4-butanediol 206.51
    1,1-dichloroethane 2715.7
    2-methyl-1-pentanol 495.72
    methyl formate 1212.27
    2-methyl-1-butanol 642.05
    n-decane 23.25
    butyronitrile 1133.65
    3,7-dimethyl-1-octanol 218.88
    1-chlorooctane 185.37
    1-chlorotetradecane 58.18
    n-nonane 22.53
    undecane 16.5
    tert-butylcyclohexane 68.14
    cyclooctane 44.08
    cyclopentanol 585.88
    tetrahydropyran 1661.96
    tert-amyl methyl ether 743.18
    2,5,8-trioxanonane 675.39
    1-hexene 407.59
    2-isopropoxyethanol 533.16
    2,2,2-trifluoroethanol 257.04
    methyl butyrate 1004.33

    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
Plumeria rubra flower headspace (China) Plumeria rubra L. cultivar Acutifolia, fam. Apocynaceae 0.15%