Allyl isovalerate

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  • Identifiers

    CAS number
    2835-39-4

    Molecular formula
    C8H14O2

    SMILES
    CC(C)CC(=O)OCC=C

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Fruity 98.33%
    Pineapple 77.53%
    Apple 73.18%
    Sweet 70.64%
    Banana 59.85%
    Green 57.8%
    Ethereal 57.37%
    Tropical 55.18%
    Ripe 47.58%
    Winey 44.7%

     

    Flavor
    Fruity 84.11%
    Pineapple 47.94%
    Sweet 47.6%
    Tropical 39.68%
    Berry 37.63%
    Apple 35.8%
    Cheese 29.7%
    Green 29.45%
    Grape 27.47%
    Fruit 27.19%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    8.42 (weak base)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point

    • 306.1 °F at 729 mmHg (NTP, 1992)
    • 89-90 °C
    • 161.00 °C. @ 760.00 mm Hg

    Flash point

    • 41.9 ˚C est.
    • 103.5 °F (NTP, 1992)
    • 40 °C

    Solubility expt.

    • less than 0.1 mg/mL at 61.7 °F (NTP, 1992)
    • Insoluble in water and miscible with perfume and flavour materials
    • 1ml in 1ml 95% ethanol (in ethanol)

  • Synonyms

    • ALLYL ISOVALERATE
    • 2835-39-4
    • Allyl isopentanoate
    • Isovaleric acid, allyl ester
    • 2-Propenyl 3-methylbutanoate
    • Butanoic acid, 3-methyl-, 2-propenyl ester
    • Allyl 3-methylbutanoate
    • Allyl isovalerianate
    • 2-Propenyl isovalerate
    • Allyl 3-methylbutyrate
    • FEMA No. 2045
    • ALLYLISOVALERATE
    • NCI-C54717
    • prop-2-en-1-yl 3-methylbutanoate
    • 2-Propenyl isopentanoate
    • Allyl iso-valerate
    • 3-Methylbutyric acid, allyl ester
    • CCRIS 21
    • NSC 18606
    • prop-2-enyl 3-methylbutanoate
    • Butyric acid, 3-methyl-, allyl ester
    • 3-Methylbutanoic acid, 2-propenyl ester
    • HSDB 4183
    • EINECS 220-609-7
    • Butanoic acid, 3-methyl-, 2-propen-1-yl ester
    • BRN 1750520
    • DTXSID4039233
    • UNII-3551Z86V7T
    • AI3-24271
    • NSC-18606
    • 3551Z86V7T
    • DTXCID0048
    • ALLYL ISOVALERATE [FCC]
    • ALLYL ISOVALERATE [FHFI]
    • ALLYL ISOVALERATE [HSDB]
    • ALLYL ISOVALERATE [IARC]
    • CHEBI:82380
    • ALLYL ISOVALERATE (IARC)
    • CAS-2835-39-4
    • 2Propenyl isovalerate
    • Allyl 3methylbutyrate
    • Allyl 3methylbutanoate
    • 2Propenyl isopentanoate
    • 2Propenyl 3methylbutanoate
    • Allyl 3-methylbutanoate #
    • 3-METHYLBUTANOIC ACID 2-PROPENYL ESTER
    • SCHEMBL873242
    • CHEMBL1887355
    • WLN: 1Y1&1VO2U1
    • 3Methylbutyric acid, allyl ester
    • 2-Propenyl 3-methylbutanoic acid
    • Allyl isovalerate, >=98%, FCC
    • Butyric acid, 3methyl, allyl ester
    • NSC18606
    • Tox21_201307
    • Tox21_303369
    • LMFA07010742
    • 3Methylbutanoic acid, 2propenyl ester
    • Allyl isovalerate, analytical standard
    • AKOS015995543
    • Butanoic acid, 3methyl, 2propenyl ester
    • NCGC00164414-01
    • NCGC00164414-02
    • NCGC00257346-01
    • NCGC00258859-01
    • 3-METHYLBUTANOIC ACID, ALLYL ESTER
    • DB-047384
    • NS00011944
    • Butanoic acid,3-methyl-,2-propen-1-yl ester
    • C19318
    • Q27155908
    • 220-609-7

  • Applications

    Allyl isovalerate is primarily used as a fragrance ingredient in perfumery to impart fruity and green notes, and it can act as a fixative to help stabilize and extend the scent. It is commonly used in cosmetics and personal care products as a fragrance component. In household products, it serves as a fragrance additive for floor cleaners, detergents, and related formulations. In industrial manufacturing, it is often evaluated as an intermediate in fragrance synthesis. It is occasionally used as a fragrance additive in coatings and inks to impart a distinctive aroma.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 565.9
    methanol 697.1
    isopropanol 592.34
    water 3.02
    ethyl acetate 283.81
    n-propanol 523.48
    acetone 564.82
    n-butanol 531.14
    acetonitrile 316.77
    DMF 716.86
    toluene 151.19
    isobutanol 478.06
    1,4-dioxane 568.71
    methyl acetate 321.68
    THF 957.44
    2-butanone 438.92
    n-pentanol 385.75
    sec-butanol 560.0
    n-hexane 160.07
    ethylene glycol 153.65
    NMP 781.33
    cyclohexane 170.26
    DMSO 520.46
    n-butyl acetate 389.66
    n-octanol 301.03
    chloroform 1183.38
    n-propyl acetate 229.16
    acetic acid 955.86
    dichloromethane 663.97
    cyclohexanone 758.42
    propylene glycol 288.13
    isopropyl acetate 215.18
    DMAc 615.27
    2-ethoxyethanol 302.74
    isopentanol 462.4
    n-heptane 72.52
    ethyl formate 237.98
    1,2-dichloroethane 411.29
    n-hexanol 606.54
    2-methoxyethanol 506.71
    isobutyl acetate 192.37
    tetrachloromethane 150.08
    n-pentyl acetate 221.61
    transcutol 861.83
    n-heptanol 226.49
    ethylbenzene 139.62
    MIBK 239.99
    2-propoxyethanol 546.58
    tert-butanol 750.91
    MTBE 439.95
    2-butoxyethanol 273.58
    propionic acid 531.17
    o-xylene 143.46
    formic acid 203.24
    diethyl ether 286.68
    m-xylene 135.46
    p-xylene 206.95
    chlorobenzene 300.84
    dimethyl carbonate 115.75
    n-octane 34.98
    formamide 150.64
    cyclopentanone 736.37
    2-pentanone 364.5
    anisole 249.58
    cyclopentyl methyl ether 420.6
    gamma-butyrolactone 749.26
    1-methoxy-2-propanol 456.65
    pyridine 453.47
    3-pentanone 255.55
    furfural 606.11
    n-dodecane 35.4
    diethylene glycol 360.75
    diisopropyl ether 125.59
    tert-amyl alcohol 664.75
    acetylacetone 346.93
    n-hexadecane 38.28
    acetophenone 267.98
    methyl propionate 242.6
    isopentyl acetate 385.4
    trichloroethylene 920.99
    n-nonanol 248.28
    cyclohexanol 552.61
    benzyl alcohol 252.51
    2-ethylhexanol 312.3
    isooctanol 193.61
    dipropyl ether 224.6
    1,2-dichlorobenzene 294.71
    ethyl lactate 176.51
    propylene carbonate 496.06
    n-methylformamide 281.94
    2-pentanol 399.43
    n-pentane 105.36
    1-propoxy-2-propanol 442.92
    1-methoxy-2-propyl acetate 292.97
    2-(2-methoxypropoxy) propanol 342.34
    mesitylene 111.05
    ε-caprolactone 592.12
    p-cymene 123.84
    epichlorohydrin 603.58
    1,1,1-trichloroethane 555.14
    2-aminoethanol 297.96
    morpholine-4-carbaldehyde 578.9
    sulfolane 883.93
    2,2,4-trimethylpentane 70.47
    2-methyltetrahydrofuran 720.74
    n-hexyl acetate 438.79
    isooctane 52.44
    2-(2-butoxyethoxy)ethanol 405.08
    sec-butyl acetate 179.69
    tert-butyl acetate 280.85
    decalin 88.25
    glycerin 332.42
    diglyme 547.25
    acrylic acid 471.46
    isopropyl myristate 169.71
    n-butyric acid 701.37
    acetyl acetate 226.58
    di(2-ethylhexyl) phthalate 180.84
    ethyl propionate 194.93
    nitromethane 681.99
    1,2-diethoxyethane 268.12
    benzonitrile 325.62
    trioctyl phosphate 139.89
    1-bromopropane 333.33
    gamma-valerolactone 746.67
    n-decanol 185.65
    triethyl phosphate 143.62
    4-methyl-2-pentanol 235.15
    propionitrile 318.73
    vinylene carbonate 420.94
    1,1,2-trichlorotrifluoroethane 608.15
    DMS 250.23
    cumene 126.79
    2-octanol 193.27
    2-hexanone 323.95
    octyl acetate 223.77
    limonene 197.11
    1,2-dimethoxyethane 519.3
    ethyl orthosilicate 140.42
    tributyl phosphate 166.14
    diacetone alcohol 371.32
    N,N-dimethylaniline 209.36
    acrylonitrile 333.58
    aniline 249.92
    1,3-propanediol 382.87
    bromobenzene 279.08
    dibromomethane 526.74
    1,1,2,2-tetrachloroethane 881.11
    2-methyl-cyclohexyl acetate 266.0
    tetrabutyl urea 212.59
    diisobutyl methanol 185.59
    2-phenylethanol 301.21
    styrene 163.59
    dioctyl adipate 242.23
    dimethyl sulfate 213.2
    ethyl butyrate 236.62
    methyl lactate 216.71
    butyl lactate 240.22
    diethyl carbonate 177.67
    propanediol butyl ether 380.07
    triethyl orthoformate 186.47
    p-tert-butyltoluene 125.68
    methyl 4-tert-butylbenzoate 288.7
    morpholine 676.21
    tert-butylamine 478.67
    n-dodecanol 147.42
    dimethoxymethane 282.08
    ethylene carbonate 340.08
    cyrene 295.33
    2-ethoxyethyl acetate 225.72
    2-ethylhexyl acetate 279.07
    1,2,4-trichlorobenzene 371.19
    4-methylpyridine 459.52
    dibutyl ether 245.14
    2,6-dimethyl-4-heptanol 185.59
    DEF 364.83
    dimethyl isosorbide 466.19
    tetrachloroethylene 520.9
    eugenol 283.02
    triacetin 330.44
    span 80 371.78
    1,4-butanediol 184.83
    1,1-dichloroethane 543.01
    2-methyl-1-pentanol 393.37
    methyl formate 240.43
    2-methyl-1-butanol 448.88
    n-decane 54.6
    butyronitrile 404.13
    3,7-dimethyl-1-octanol 288.72
    1-chlorooctane 185.33
    1-chlorotetradecane 84.48
    n-nonane 54.96
    undecane 42.45
    tert-butylcyclohexane 89.87
    cyclooctane 54.16
    cyclopentanol 583.07
    tetrahydropyran 665.12
    tert-amyl methyl ether 332.61
    2,5,8-trioxanonane 418.19
    1-hexene 341.43
    2-isopropoxyethanol 251.18
    2,2,2-trifluoroethanol 239.26
    methyl butyrate 295.05

    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