Hexyl isovalerate

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  • Identifiers

    CAS number
    10032-13-0

    Molecular formula
    C11H22O2

    SMILES
    CCCCCCOC(=O)CC(C)C

    Retention indicies (RI)

    • DB5: 1242.0
    • Carbowax: 1433.0

  • Odor profile

    Fragrance
    Fruity 97.0%
    Green 84.34%
    Apple 75.75%
    Sweet 65.66%
    Banana 61.17%
    Pineapple 54.26%
    Herbal 52.76%
    Winey 49.61%
    Ripe 48.04%
    Tropical 47.92%

     

    Flavor
    Fruity 82.54%
    Green 74.96%
    Apple 57.61%
    Sweet 56.93%
    Pineapple 54.42%
    Tropical 48.69%
    Banana 43.63%
    Herbal 41.58%
    Pear 41.4%
    Fruit 40.25%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    8.03 (weak base)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 215.00 °C. @ 760.00 mm Hg

    Flash point

    • 82.01 ˚C est.

    Solubility expt.

    • soluble in alcohol, most fixed oils; insoluble in water

  • Synonyms

    • Hexyl isovalerate
    • Hexyl 3-methylbutanoate
    • 10032-13-0
    • Hexyl isopentanoate
    • Butanoic acid, 3-methyl-, hexyl ester
    • 10632-13-0
    • n-Hexyl isopentanoate
    • Isovaleric acid, hexyl ester
    • Hexyl isovaleriate
    • Hexyl isovalerianate
    • Hexyl 3-methyl butanoate
    • n-Hexyl iso-valerate
    • 3-Methylbutyric acid hexyl ester
    • FEMA No. 3500
    • Hexyl 3-methylbutyrate
    • Hexyl 3-methylbutanoate (natural)
    • UNII-5FJ2M7YCY6
    • EINECS 233-105-7
    • 5FJ2M7YCY6
    • BRN 1759161
    • HEXYL ISOVALERATE STANDARD FOR GC
    • AI3-33585
    • HEXYL ISOVALERATE [FCC]
    • DTXSID4064921
    • HEXYL ISOVALERATE [FHFI]
    • 3-Methylbutanoic acid hexyl ester
    • Isovaleric acid, hexyl ester (8CI)
    • FEMA 3500
    • Caproyl isovalerate
    • Hexyl 3-methyl butyrate
    • SCHEMBL573930
    • DTXCID5032521
    • CHEBI:179380
    • Hexyl 3-methylbutanoate, >=99%
    • LMFA07010908
    • DB-319652
    • NS00012612
    • Q27261969
    • 233-105-7

  • Applications

    Hexyl isovalerate (CAS 10032-13-0) is an ester with a fruity, sweet aroma that is widely used in fragrance applications. In perfumery it functions as an aroma compound and a mild fixative, helping to build fruity notes and extend fragrance longevity; in cosmetics and personal care it serves as a fragrance ingredient; in household products such as air fresheners and cleaning formulations it provides a fresh fruity scent; in food processing it may be used as a flavor/aroma ingredient within approved formulations; in coatings and inks it can be added as a fragrance additive to improve sensorial profile. It is also commonly evaluated as an intermediate in fragrance synthesis.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13177.38
    methanol 12430.05
    isopropanol 13222.24
    water 1.03
    ethyl acetate 7897.55
    n-propanol 10096.62
    acetone 16621.46
    n-butanol 9583.65
    acetonitrile 8436.4
    DMF 9240.1
    toluene 2335.32
    isobutanol 9041.46
    1,4-dioxane 8217.63
    methyl acetate 5353.88
    THF 13406.92
    2-butanone 8615.42
    n-pentanol 5693.86
    sec-butanol 9773.56
    n-hexane 2839.66
    ethylene glycol 1062.23
    NMP 6227.47
    cyclohexane 3522.23
    DMSO 8584.2
    n-butyl acetate 7270.98
    n-octanol 2643.17
    chloroform 15236.54
    n-propyl acetate 4575.43
    acetic acid 9436.94
    dichloromethane 12020.34
    cyclohexanone 13566.33
    propylene glycol 2260.02
    isopropyl acetate 5095.96
    DMAc 4575.0
    2-ethoxyethanol 3710.83
    isopentanol 8295.81
    n-heptane 1026.58
    ethyl formate 4350.17
    1,2-dichloroethane 8450.59
    n-hexanol 6384.98
    2-methoxyethanol 7141.58
    isobutyl acetate 2692.11
    tetrachloromethane 2270.86
    n-pentyl acetate 3414.92
    transcutol 10769.27
    n-heptanol 2191.24
    ethylbenzene 1434.58
    MIBK 4302.59
    2-propoxyethanol 5548.12
    tert-butanol 12528.23
    MTBE 9321.19
    2-butoxyethanol 2823.02
    propionic acid 5830.96
    o-xylene 1353.74
    formic acid 1687.68
    diethyl ether 7837.59
    m-xylene 1535.49
    p-xylene 2078.48
    chlorobenzene 4078.93
    dimethyl carbonate 1134.22
    n-octane 384.4
    formamide 1978.47
    cyclopentanone 10576.8
    2-pentanone 8150.83
    anisole 2248.34
    cyclopentyl methyl ether 6351.77
    gamma-butyrolactone 8913.88
    1-methoxy-2-propanol 5802.02
    pyridine 7521.68
    3-pentanone 4430.98
    furfural 5900.21
    n-dodecane 238.71
    diethylene glycol 2629.7
    diisopropyl ether 2523.12
    tert-amyl alcohol 9676.26
    acetylacetone 6085.18
    n-hexadecane 283.46
    acetophenone 2114.52
    methyl propionate 4078.68
    isopentyl acetate 5694.27
    trichloroethylene 14068.28
    n-nonanol 2059.47
    cyclohexanol 8813.2
    benzyl alcohol 2087.84
    2-ethylhexanol 3328.98
    isooctanol 1760.9
    dipropyl ether 4056.32
    1,2-dichlorobenzene 3213.96
    ethyl lactate 1310.42
    propylene carbonate 5077.44
    n-methylformamide 4503.39
    2-pentanol 7452.64
    n-pentane 1754.94
    1-propoxy-2-propanol 4824.64
    1-methoxy-2-propyl acetate 3697.94
    2-(2-methoxypropoxy) propanol 2121.56
    mesitylene 1091.14
    ε-caprolactone 8630.01
    p-cymene 954.62
    epichlorohydrin 9074.05
    1,1,1-trichloroethane 9300.08
    2-aminoethanol 2877.23
    morpholine-4-carbaldehyde 5161.69
    sulfolane 8854.69
    2,2,4-trimethylpentane 592.56
    2-methyltetrahydrofuran 10640.69
    n-hexyl acetate 5158.28
    isooctane 531.84
    2-(2-butoxyethoxy)ethanol 3281.91
    sec-butyl acetate 2955.52
    tert-butyl acetate 4645.05
    decalin 920.99
    glycerin 1968.66
    diglyme 5238.79
    acrylic acid 3834.81
    isopropyl myristate 1503.47
    n-butyric acid 11781.06
    acetyl acetate 3733.11
    di(2-ethylhexyl) phthalate 1060.08
    ethyl propionate 3243.2
    nitromethane 9921.82
    1,2-diethoxyethane 4572.14
    benzonitrile 3701.56
    trioctyl phosphate 914.16
    1-bromopropane 6890.21
    gamma-valerolactone 10446.62
    n-decanol 1359.61
    triethyl phosphate 965.25
    4-methyl-2-pentanol 3255.03
    propionitrile 6271.71
    vinylene carbonate 4145.54
    1,1,2-trichlorotrifluoroethane 5828.61
    DMS 2037.48
    cumene 970.3
    2-octanol 1901.65
    2-hexanone 5502.96
    octyl acetate 1907.79
    limonene 1995.86
    1,2-dimethoxyethane 7379.79
    ethyl orthosilicate 1019.49
    tributyl phosphate 1242.44
    diacetone alcohol 4392.56
    N,N-dimethylaniline 1425.85
    acrylonitrile 5651.89
    aniline 3043.95
    1,3-propanediol 4757.86
    bromobenzene 4380.37
    dibromomethane 9454.75
    1,1,2,2-tetrachloroethane 12094.86
    2-methyl-cyclohexyl acetate 2253.23
    tetrabutyl urea 1521.22
    diisobutyl methanol 1777.19
    2-phenylethanol 2221.46
    styrene 1895.78
    dioctyl adipate 1814.41
    dimethyl sulfate 1683.82
    ethyl butyrate 3396.75
    methyl lactate 1666.95
    butyl lactate 2336.33
    diethyl carbonate 1752.69
    propanediol butyl ether 3024.51
    triethyl orthoformate 1899.74
    p-tert-butyltoluene 916.35
    methyl 4-tert-butylbenzoate 1810.46
    morpholine 11568.76
    tert-butylamine 8003.07
    n-dodecanol 979.77
    dimethoxymethane 4105.71
    ethylene carbonate 4091.42
    cyrene 1471.87
    2-ethoxyethyl acetate 3004.14
    2-ethylhexyl acetate 4002.88
    1,2,4-trichlorobenzene 3506.72
    4-methylpyridine 7062.19
    dibutyl ether 3877.27
    2,6-dimethyl-4-heptanol 1777.19
    DEF 6645.14
    dimethyl isosorbide 3040.01
    tetrachloroethylene 7551.97
    eugenol 1688.34
    triacetin 2564.3
    span 80 2541.92
    1,4-butanediol 1694.78
    1,1-dichloroethane 11023.06
    2-methyl-1-pentanol 4587.7
    methyl formate 2945.15
    2-methyl-1-butanol 7083.79
    n-decane 491.85
    butyronitrile 9163.5
    3,7-dimethyl-1-octanol 2496.25
    1-chlorooctane 1876.12
    1-chlorotetradecane 628.9
    n-nonane 565.2
    undecane 323.07
    tert-butylcyclohexane 870.69
    cyclooctane 764.07
    cyclopentanol 8065.71
    tetrahydropyran 13722.79
    tert-amyl methyl ether 5102.63
    2,5,8-trioxanonane 3079.66
    1-hexene 6470.8
    2-isopropoxyethanol 2754.23
    2,2,2-trifluoroethanol 1878.44
    methyl butyrate 5343.94

    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
Mentha longifolia ssp. longifolia (Greece) 90063-99-3 Mentha longifolia (L.) ssp. longifolia, fam. Lamiaceae (Labiatae) 0.03%
Mentha longifolia ssp. petiolata (Greece) 1 90063-99-3 Mentha longifolia (L.) ssp. petiolata (Chemotype I), fam. Lamiaceae 0.03%
Mentha rotundifolia (Greece) 1 Mentha x rotundifolia (L.) Hudson (Chemotype I), fam. Lamiaceae (Labiatae) 0.02%
Mentha spicata (Greece) Chemotype IIIb Mentha spicata L. (Chemotype IIIb), fam. Lamiaceae (Labiatae) 0.13%
Mentha spicata (Greece) Chemotype IV Mentha spicata L. (Chemotype IV), fam Lamiaceae (Labiatae) 0.75%
Mentha rotundifolia (Greece) 2 Mentha rotundifolia (L.) Hudson (Chemotype II), fam. Lamiaceae (Labiatae) 0.73%
Cornmint (Mentha arvensis) (India) 3 Shivalik 68917-18-0 Mentha arvensis (L.) var. piperascens Malinv., fam. Lamiaceae (Labiatae) 0.03%
Angelica (sativa) fruit 8015-64-3 Angelica archangelica L. var. sativa, fam. Apiaceae (Umbelliferae) 0.01%
Semenovia tragioides (Iran) Semenovia tragioides (Boiss.) Manden., fam. Apiaceae (Umbelliferae) 0.4%
Banana passa headspace extract (Brazil) 89957-82-4 Musa cavendishii cultivar nanica, fam. Musaceae 0.1%
Lavender (France) 8 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.05%