Prenyl benzoate

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  • Identifiers

    CAS number
    205-11-8

    Molecular formula
    C12H14O2

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

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Sweet 78.19%
    Fruity 75.95%
    Floral 75.22%
    Balsamic 72.33%
    Herbal 59.03%
    Green 47.98%
    Spicy 41.5%
    Rose 38.16%
    Woody 37.01%
    Cherry 34.13%

    Scent© AI

  • Properties

    XLogP3-AA
    3.2

    Molecular weight
    190.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    274°C

    Flash point est.
    117.13 ˚C

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Prenyl benzoate
    • 5205-11-8
    • 3-Methyl-2-butenyl benzoate
    • Benzoic Acid 3-Methyl-2-butenyl Ester
    • 3-Methylbut-2-enyl benzoate
    • 3-methylbut-2-en-1-yl benzoate
    • 2-BUTEN-1-OL, 3-METHYL-, BENZOATE
    • Benzoic acid, 3-methyl-2-butenyl ester
    • O577ZIE86G
    • 2-Buten-1-ol, 3-methyl-, 1-benzoate
    • DTXSID8047131
    • EINECS 225-998-7
    • BRN 2046710
    • PRENYL BENZOATE [FHFI]
    • DTXCID6027131
    • FEMA NO. 4203
    • MFCD00036570
    • Benzoic Acid Prenyl Ester
    • UNII-O577ZIE86G
    • SCHEMBL873002
    • CHEMBL2260710
    • 3-Methyl-2-butenylbenzoate (1)
    • CHEBI:184557
    • BDBM233165
    • Tox21_302705
    • NCGC00256676-01
    • CAS-5205-11-8
    • B1409
    • CS-0155164
    • NS00013159
    • D88803
    • Q27285354
    • 225-998-7

  • Applications

    Prenyl benzoate (CAS 205-11-8) is an aromatic ester used mainly as a fragrance ingredient with a floral–balsamic, slightly fruity character, serving as a fixative and odor harmonizer to enhance longevity, diffusion and warmth in fine fragrances and personal care; it is widely applied in home and air-care (soaps, shampoos, detergents, fabric softeners, multipurpose cleaners, candles, deodorizers, wax/diffuser products) to mask base notes and round off formulas; commonly blended with esters, terpenes and white/indolic floral materials to smooth fruity facets and bridge accords; in some regions it may also be used at very low levels as a flavor-support ingredient subject to regulations; it further serves R&D as a model compound for stability, fragrance-release and esterification/hydrolysis studies, and as an aroma intermediate within fragrance supply chains.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1138.37
    methanol 943.87
    isopropanol 718.26
    water 0.37
    ethyl acetate 1267.26
    n-propanol 839.72
    acetone 1414.63
    n-butanol 738.19
    acetonitrile 1449.16
    DMF 1656.32
    toluene 328.25
    isobutanol 647.81
    1,4-dioxane 1286.43
    methyl acetate 1115.92
    THF 1298.47
    2-butanone 1357.74
    n-pentanol 441.0
    sec-butanol 798.08
    n-hexane 71.28
    ethylene glycol 96.16
    NMP 861.18
    cyclohexane 108.19
    DMSO 859.51
    n-butyl acetate 622.46
    n-octanol 184.24
    chloroform 2214.48
    n-propyl acetate 600.5
    acetic acid 921.43
    dichloromethane 1889.62
    cyclohexanone 1187.24
    propylene glycol 217.01
    isopropyl acetate 603.55
    DMAc 1261.69
    2-ethoxyethanol 561.66
    isopentanol 604.09
    n-heptane 29.63
    ethyl formate 499.07
    1,2-dichloroethane 1543.73
    n-hexanol 447.85
    2-methoxyethanol 1013.55
    isobutyl acetate 326.82
    tetrachloromethane 120.2
    n-pentyl acetate 267.74
    transcutol 2236.83
    n-heptanol 181.87
    ethylbenzene 232.16
    MIBK 507.43
    2-propoxyethanol 630.61
    tert-butanol 829.3
    MTBE 837.07
    2-butoxyethanol 324.9
    propionic acid 611.11
    o-xylene 193.19
    formic acid 199.99
    diethyl ether 1129.29
    m-xylene 212.3
    p-xylene 310.59
    chlorobenzene 585.47
    dimethyl carbonate 308.71
    n-octane 15.74
    formamide 524.4
    cyclopentanone 1212.47
    2-pentanone 995.98
    anisole 559.59
    cyclopentyl methyl ether 595.72
    gamma-butyrolactone 1140.27
    1-methoxy-2-propanol 774.65
    pyridine 1252.16
    3-pentanone 748.69
    furfural 848.99
    n-dodecane 15.56
    diethylene glycol 411.19
    diisopropyl ether 226.67
    tert-amyl alcohol 756.07
    acetylacetone 865.12
    n-hexadecane 18.11
    acetophenone 487.55
    methyl propionate 832.28
    isopentyl acetate 531.41
    trichloroethylene 2740.46
    n-nonanol 168.33
    cyclohexanol 502.42
    benzyl alcohol 361.47
    2-ethylhexanol 244.47
    isooctanol 164.95
    dipropyl ether 291.41
    1,2-dichlorobenzene 502.05
    ethyl lactate 222.98
    propylene carbonate 662.55
    n-methylformamide 682.59
    2-pentanol 536.18
    n-pentane 56.83
    1-propoxy-2-propanol 457.64
    1-methoxy-2-propyl acetate 512.71
    2-(2-methoxypropoxy) propanol 414.24
    mesitylene 134.3
    ε-caprolactone 921.91
    p-cymene 105.36
    epichlorohydrin 1618.97
    1,1,1-trichloroethane 1094.3
    2-aminoethanol 328.59
    morpholine-4-carbaldehyde 905.79
    sulfolane 941.86
    2,2,4-trimethylpentane 38.29
    2-methyltetrahydrofuran 1090.39
    n-hexyl acetate 421.34
    isooctane 31.4
    2-(2-butoxyethoxy)ethanol 592.95
    sec-butyl acetate 404.67
    tert-butyl acetate 582.86
    decalin 59.69
    glycerin 233.95
    diglyme 1016.68
    acrylic acid 482.82
    isopropyl myristate 161.46
    n-butyric acid 889.52
    acetyl acetate 561.57
    di(2-ethylhexyl) phthalate 139.74
    ethyl propionate 538.35
    nitromethane 1682.9
    1,2-diethoxyethane 609.19
    benzonitrile 527.17
    trioctyl phosphate 95.61
    1-bromopropane 816.68
    gamma-valerolactone 1245.83
    n-decanol 121.2
    triethyl phosphate 163.94
    4-methyl-2-pentanol 271.87
    propionitrile 915.3
    vinylene carbonate 621.2
    1,1,2-trichlorotrifluoroethane 798.47
    DMS 385.48
    cumene 150.28
    2-octanol 131.85
    2-hexanone 608.67
    octyl acetate 202.32
    limonene 162.94
    1,2-dimethoxyethane 981.23
    ethyl orthosilicate 153.52
    tributyl phosphate 142.92
    diacetone alcohol 614.48
    N,N-dimethylaniline 296.95
    acrylonitrile 980.87
    aniline 449.19
    1,3-propanediol 529.64
    bromobenzene 605.4
    dibromomethane 1221.63
    1,1,2,2-tetrachloroethane 2176.41
    2-methyl-cyclohexyl acetate 278.39
    tetrabutyl urea 169.34
    diisobutyl methanol 139.52
    2-phenylethanol 319.62
    styrene 321.81
    dioctyl adipate 237.17
    dimethyl sulfate 381.09
    ethyl butyrate 397.04
    methyl lactate 295.04
    butyl lactate 219.09
    diethyl carbonate 286.69
    propanediol butyl ether 318.66
    triethyl orthoformate 238.68
    p-tert-butyltoluene 103.5
    methyl 4-tert-butylbenzoate 310.65
    morpholine 1706.31
    tert-butylamine 509.6
    n-dodecanol 90.32
    dimethoxymethane 801.26
    ethylene carbonate 523.6
    cyrene 287.61
    2-ethoxyethyl acetate 417.78
    2-ethylhexyl acetate 389.25
    1,2,4-trichlorobenzene 542.85
    4-methylpyridine 1064.51
    dibutyl ether 279.7
    2,6-dimethyl-4-heptanol 139.52
    DEF 1000.3
    dimethyl isosorbide 565.52
    tetrachloroethylene 1030.02
    eugenol 315.45
    triacetin 373.8
    span 80 308.56
    1,4-butanediol 164.49
    1,1-dichloroethane 1487.63
    2-methyl-1-pentanol 444.91
    methyl formate 429.24
    2-methyl-1-butanol 623.14
    n-decane 24.64
    butyronitrile 843.67
    3,7-dimethyl-1-octanol 207.39
    1-chlorooctane 139.61
    1-chlorotetradecane 54.05
    n-nonane 22.84
    undecane 19.12
    tert-butylcyclohexane 55.45
    cyclooctane 28.28
    cyclopentanol 463.89
    tetrahydropyran 1343.17
    tert-amyl methyl ether 535.29
    2,5,8-trioxanonane 666.14
    1-hexene 344.36
    2-isopropoxyethanol 400.15
    2,2,2-trifluoroethanol 230.98
    methyl butyrate 730.16

    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
Jonquil (Japan) 8023-75-4 Narcissus jonquilla L., fam. Amaryllidaceae 1.94%
Cascarilla 2 8007-06-5 Croton eluteria Bennett, fam. Euphorbiaceae 0.03%
Ylang Ylang 5a 8006-81-3 Cananga odorata (Lamk.) Hook. f. et Thomson forma genuina, fam. Annonaceae 0.82%
Ylang Ylang 5b 8006-81-3 Cananga odorata (Lamk.) Hook. f. et Thomson forma genuina, fam. Annonacaea 0.11%
Ylang Ylang 5c 8006-81-3 Cananga odorata (Lamk.) Hook. f. et Thomson forma genuina, fam. Annonaceae 0.25%
Ylang Ylang 5d 8006-81-3 Cananga odorata (Lamk.) Hook. f. et Thomson forma genuina, fam. Annonaceae 0.27%
Jonquil (France) flower headspace 8023-75-4 Narcissus jonquilla L., fam. Amaryllidaceae 1.8%
Rosemary (Japan) 8000-25-7 Rosmarinus officinalis L., fam. Lamiaceae (Labiatae) 0.03%