Prenyl acetate

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  • Identifiers

    CAS number
    1191-16-8

    Molecular formula
    C7H12O2

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

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 1065.0
    • Carbowax: 1243.67

  • Odor profile

    Fruity 97.77%
    Green 83.41%
    Sweet 67.07%
    Banana 61.26%
    Apple 60.69%
    Ethereal 50.76%
    Pineapple 47.42%
    Tropical 45.63%
    Pear 44.6%
    Fresh 43.27%

    Scent© AI

  • Properties

    XLogP3-AA
    1.8

    Molecular weight
    128.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point

    • 151.00 to 152.00 °C. @ 752.00 mm Hg

    Flash point est.
    54.05 ˚C

    Solubility expt.

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

  • Synonyms

    • Prenyl acetate
    • 1191-16-8
    • 3,3-Dimethylallyl acetate
    • 3-Methyl-2-butenyl acetate
    • 3-Methylbut-2-en-1-yl acetate
    • Isopent-2-enyl acetate
    • Dimethylallyl acetate
    • 3-methylbut-2-enyl acetate
    • 2-Buten-1-ol, 3-methyl-, 1-acetate
    • 2-BUTEN-1-OL, 3-METHYL-, ACETATE
    • 3-Methyl-2-buten-1-ol, acetate
    • isopentenyl acetate
    • 3-methyl-2-buten-1-yl acetate
    • I7KOV03HGS
    • 3,3-dimethyl allyl acetate
    • EINECS 214-730-4
    • 1-acetoxy-3-methyl-2-butene
    • BRN 1746265
    • DTXSID9047128
    • MFCD00036569
    • .gamma.,.gamma.-Dimethylallyl acetate
    • PRENYL ACETATE [FHFI]
    • 3-methyl, but-2-enyl acetate
    • DTXCID7027128
    • FEMA NO. 4202
    • EC 214-730-4
    • 3-Methyl-but-2-en-1-yl acetate
    • 4-02-00-00185 (Beilstein Handbook Reference)
    • 3-METHYL-1-ACETOXY-2-BUTENE
    • acetic acid 3-methylbut-2-enyl ester
    • gamma-Dimethylallylacetate
    • UNII-I7KOV03HGS
    • 3-Methyl-2-buten-1-yl acetate, 3-Methyl-2-butenyl acetate
    • 3-methyl-2-buten-1-ol acetate
    • Acetic Acid Prenyl Ester
    • 3-methylbut-2-enyl ethanoate
    • SCHEMBL113776
    • CHEMBL3560443
    • gamma,gamma-Dimethylallyl acetate
    • CHEBI:173486
    • Prenyl acetate, analytical standard
    • BAA19116
    • Tox21_302724
    • Acetic Acid 3-Methyl-2-butenyl Ester
    • AKOS015900797
    • CS-W011131
    • NCGC00256829-01
    • BS-19491
    • Prenyl acetate, >=98%, stabilized, FG
    • SY015929
    • CAS-1191-16-8
    • A1148
    • NS00005743
    • E75927
    • EN300-7018035
    • A804203
    • Prenyl acetate stabilized with 0.1% alpha-tocopherol
    • Q27280549
    • 214-730-4

  • Applications

    Prenyl acetate (CAS 1191-16-8) is a fruity-green ester naturally present in leaf oils, peppermint, basil and various tropical essential oils; industrially it is widely employed as a perfumery ingredient to impart fresh green, herbal, pear-like nuances to fine fragrances and to scent fabric softeners, detergents, soaps, air-freshener waxes and candles; in food technology it is an FDA- and FEMA-approved flavour additive for candies, beverages, baked goods and desserts where it recreates pineapple, citrus, coconut or peach notes; the molecule also serves as a versatile intermediate for cosmeto-pharmaceutical synthesis, as a building block in insect-pheromone formulations for pest monitoring, and as a low-odour reaction solvent in terpenoid research laboratories.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 752.63
    methanol 874.91
    isopropanol 597.15
    water 39.21
    ethyl acetate 240.49
    n-propanol 426.55
    acetone 496.63
    n-butanol 375.16
    acetonitrile 470.95
    DMF 607.25
    toluene 80.58
    isobutanol 290.09
    1,4-dioxane 828.11
    methyl acetate 276.0
    THF 820.84
    2-butanone 247.19
    n-pentanol 194.55
    sec-butanol 378.79
    n-hexane 51.34
    ethylene glycol 246.39
    NMP 562.0
    cyclohexane 81.49
    DMSO 377.91
    n-butyl acetate 116.99
    n-octanol 170.43
    chloroform 859.7
    n-propyl acetate 113.01
    acetic acid 791.19
    dichloromethane 548.27
    cyclohexanone 366.61
    propylene glycol 386.57
    isopropyl acetate 129.01
    DMAc 552.32
    2-ethoxyethanol 293.81
    isopentanol 251.4
    n-heptane 36.21
    ethyl formate 190.74
    1,2-dichloroethane 219.51
    n-hexanol 206.9
    2-methoxyethanol 667.07
    isobutyl acetate 72.39
    tetrachloromethane 116.68
    n-pentyl acetate 97.88
    transcutol 738.09
    n-heptanol 118.23
    ethylbenzene 61.34
    MIBK 101.94
    2-propoxyethanol 325.56
    tert-butanol 644.08
    MTBE 239.82
    2-butoxyethanol 197.76
    propionic acid 425.05
    o-xylene 81.01
    formic acid 343.18
    diethyl ether 214.56
    m-xylene 65.07
    p-xylene 96.26
    chlorobenzene 120.39
    dimethyl carbonate 104.89
    n-octane 16.45
    formamide 429.63
    cyclopentanone 408.58
    2-pentanone 174.59
    anisole 165.29
    cyclopentyl methyl ether 251.75
    gamma-butyrolactone 496.96
    1-methoxy-2-propanol 461.09
    pyridine 310.5
    3-pentanone 140.74
    furfural 427.29
    n-dodecane 16.99
    diethylene glycol 289.45
    diisopropyl ether 63.57
    tert-amyl alcohol 428.12
    acetylacetone 226.23
    n-hexadecane 18.01
    acetophenone 140.59
    methyl propionate 197.24
    isopentyl acetate 101.66
    trichloroethylene 443.63
    n-nonanol 144.96
    cyclohexanol 364.83
    benzyl alcohol 150.18
    2-ethylhexanol 117.04
    isooctanol 85.7
    dipropyl ether 118.48
    1,2-dichlorobenzene 120.2
    ethyl lactate 110.03
    propylene carbonate 285.97
    n-methylformamide 341.8
    2-pentanol 232.87
    n-pentane 54.96
    1-propoxy-2-propanol 222.28
    1-methoxy-2-propyl acetate 145.93
    2-(2-methoxypropoxy) propanol 240.97
    mesitylene 45.14
    ε-caprolactone 329.28
    p-cymene 49.63
    epichlorohydrin 405.81
    1,1,1-trichloroethane 281.14
    2-aminoethanol 438.63
    morpholine-4-carbaldehyde 620.41
    sulfolane 427.08
    2,2,4-trimethylpentane 27.24
    2-methyltetrahydrofuran 459.95
    n-hexyl acetate 195.08
    isooctane 14.46
    2-(2-butoxyethoxy)ethanol 334.66
    sec-butyl acetate 78.37
    tert-butyl acetate 141.13
    decalin 34.58
    glycerin 403.61
    diglyme 452.71
    acrylic acid 367.87
    isopropyl myristate 85.98
    n-butyric acid 408.13
    acetyl acetate 184.7
    di(2-ethylhexyl) phthalate 94.12
    ethyl propionate 124.41
    nitromethane 711.17
    1,2-diethoxyethane 183.62
    benzonitrile 164.54
    trioctyl phosphate 68.52
    1-bromopropane 146.55
    gamma-valerolactone 578.43
    n-decanol 108.53
    triethyl phosphate 77.49
    4-methyl-2-pentanol 117.12
    propionitrile 245.56
    vinylene carbonate 264.0
    1,1,2-trichlorotrifluoroethane 434.29
    DMS 143.37
    cumene 52.48
    2-octanol 95.13
    2-hexanone 119.43
    octyl acetate 119.16
    limonene 80.12
    1,2-dimethoxyethane 439.21
    ethyl orthosilicate 75.02
    tributyl phosphate 82.36
    diacetone alcohol 232.76
    N,N-dimethylaniline 130.46
    acrylonitrile 279.91
    aniline 181.61
    1,3-propanediol 458.53
    bromobenzene 98.83
    dibromomethane 337.69
    1,1,2,2-tetrachloroethane 427.42
    2-methyl-cyclohexyl acetate 114.88
    tetrabutyl urea 102.59
    diisobutyl methanol 64.96
    2-phenylethanol 141.28
    styrene 71.89
    dioctyl adipate 140.41
    dimethyl sulfate 146.96
    ethyl butyrate 112.37
    methyl lactate 180.37
    butyl lactate 109.62
    diethyl carbonate 99.53
    propanediol butyl ether 257.93
    triethyl orthoformate 98.9
    p-tert-butyltoluene 51.16
    methyl 4-tert-butylbenzoate 167.83
    morpholine 853.0
    tert-butylamine 390.46
    n-dodecanol 84.2
    dimethoxymethane 316.72
    ethylene carbonate 215.01
    cyrene 197.46
    2-ethoxyethyl acetate 142.14
    2-ethylhexyl acetate 83.31
    1,2,4-trichlorobenzene 159.94
    4-methylpyridine 269.54
    dibutyl ether 133.27
    2,6-dimethyl-4-heptanol 64.96
    DEF 246.15
    dimethyl isosorbide 310.93
    tetrachloroethylene 249.93
    eugenol 161.91
    triacetin 207.39
    span 80 265.02
    1,4-butanediol 167.92
    1,1-dichloroethane 303.17
    2-methyl-1-pentanol 153.11
    methyl formate 233.5
    2-methyl-1-butanol 241.77
    n-decane 27.5
    butyronitrile 246.97
    3,7-dimethyl-1-octanol 129.89
    1-chlorooctane 75.41
    1-chlorotetradecane 35.01
    n-nonane 26.72
    undecane 20.71
    tert-butylcyclohexane 32.75
    cyclooctane 22.6
    cyclopentanol 400.97
    tetrahydropyran 506.65
    tert-amyl methyl ether 182.22
    2,5,8-trioxanonane 369.09
    1-hexene 113.14
    2-isopropoxyethanol 188.1
    2,2,2-trifluoroethanol 283.97
    methyl butyrate 161.7

    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
Roman chamomile (India) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.06%
Ylang Ylang 4 8006-81-3 Cananga odorata (Lamk.) Hook. f. et Thomson forma genuina, fam. Annonaceae 0.13%
Narcissus tazetta headspace (China) 1 8023-75-4 Narcissus tazetta L. var. chinensis Roem., fam. Amaryllidaceae 7.41%
Ylang Ylang 5a 8006-81-3 Cananga odorata (Lamk.) Hook. f. et Thomson forma genuina, fam. Annonaceae 2.3%
Ylang Ylang 5b 8006-81-3 Cananga odorata (Lamk.) Hook. f. et Thomson forma genuina, fam. Annonacaea 1.3%
Ylang Ylang 5c 8006-81-3 Cananga odorata (Lamk.) Hook. f. et Thomson forma genuina, fam. Annonaceae 0.12%
Ylang Ylang 5d 8006-81-3 Cananga odorata (Lamk.) Hook. f. et Thomson forma genuina, fam. Annonaceae 0.03%
Jonquil (France) flower headspace 8023-75-4 Narcissus jonquilla L., fam. Amaryllidaceae 0.5%
Soursop, wild fruit Annona montana Macf., fam. Annonaceae 16.7%