Octyl isovalerate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    7786-58-5

    Molecular formula
    C13H26O2

    SMILES
    CCCCCCCCOC(=O)CC(C)C

    Retention indicies (RI)

    • Carbowax: 1655.0

  • Odor profile

    Fruity 92.07%
    Green 72.4%
    Herbal 64.54%
    Oily 59.2%
    Apple 58.01%
    Winey 57.52%
    Waxy 51.44%
    Sweet 48.72%
    Fatty 48.7%
    Floral 48.46%

    Scent© AI

  • Properties

    XLogP3-AA
    4.7

    Molecular weight
    214.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 249.00 to 251.00 °C. @ 760.00 mm Hg

    Flash point est.
    102.67 ˚C

    Solubility expt.

    • soluble in alcohol; insoluble in water

  • Synonyms

    • Octyl isovalerate
    • Octyl 3-methylbutanoate
    • 7786-58-5
    • Octyl isopentanoate
    • Isovaleric acid, octyl ester
    • Octyl isovalerianate
    • Octyl 3-methylbutyrate
    • Butanoic acid, 3-methyl-, octyl ester
    • ENT 30598
    • FEMA No. 2814
    • octyl 3-methyl-butanoate
    • TR83HG1KKX
    • Octyl isovalerate (natural)
    • EINECS 232-100-7
    • NSC 21891
    • NSC-21891
    • AI3-30598
    • DTXSID9064847
    • N-OCTYL ISOVALERATE [FHFI]
    • Isovaleric acid, octyl ester (8CI)
    • WE(8:0/4:0(3Me))
    • UNII-TR83HG1KKX
    • n-Octyl-3-methyl butyrate
    • n-Octylisovalerianat
    • N-OCTYL ISOVALERATE
    • SCHEMBL872735
    • DTXCID5048051
    • FEMA 2814
    • CHEBI:180099
    • Octyl isovalerate, >=98%, FG
    • NSC21891
    • Butanoic acid,3-methyl-,octyl ester
    • LMFA07010512
    • NS00022796
    • Q27290204
    • 232-100-7

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14258.52
    methanol 12579.77
    isopropanol 16241.05
    water 0.27
    ethyl acetate 11147.22
    n-propanol 12796.02
    acetone 21699.2
    n-butanol 11357.09
    acetonitrile 10246.23
    DMF 9981.87
    toluene 3518.24
    isobutanol 10671.25
    1,4-dioxane 10176.18
    methyl acetate 7096.99
    THF 16285.64
    2-butanone 12270.3
    n-pentanol 7084.36
    sec-butanol 12452.99
    n-hexane 4542.09
    ethylene glycol 665.03
    NMP 6941.32
    cyclohexane 5743.22
    DMSO 9961.2
    n-butyl acetate 9792.09
    n-octanol 2987.91
    chloroform 17654.92
    n-propyl acetate 7471.76
    acetic acid 7267.17
    dichloromethane 15621.17
    cyclohexanone 19147.22
    propylene glycol 1784.31
    isopropyl acetate 7401.01
    DMAc 5313.1
    2-ethoxyethanol 4542.28
    isopentanol 10171.61
    n-heptane 1465.52
    ethyl formate 5463.61
    1,2-dichloroethane 11296.31
    n-hexanol 6824.48
    2-methoxyethanol 7938.91
    isobutyl acetate 4048.84
    tetrachloromethane 3106.78
    n-pentyl acetate 5021.38
    transcutol 11960.05
    n-heptanol 2567.28
    ethylbenzene 2087.25
    MIBK 6152.35
    2-propoxyethanol 6096.76
    tert-butanol 14516.3
    MTBE 13201.79
    2-butoxyethanol 3359.49
    propionic acid 5964.58
    o-xylene 1951.33
    formic acid 1055.31
    diethyl ether 12398.57
    m-xylene 2164.84
    p-xylene 2938.37
    chlorobenzene 5398.0
    dimethyl carbonate 1264.75
    n-octane 547.34
    formamide 1631.4
    cyclopentanone 13658.36
    2-pentanone 12216.27
    anisole 2936.92
    cyclopentyl methyl ether 9363.76
    gamma-butyrolactone 10605.63
    1-methoxy-2-propanol 6864.08
    pyridine 9894.86
    3-pentanone 6467.46
    furfural 6705.86
    n-dodecane 271.72
    diethylene glycol 2409.81
    diisopropyl ether 3762.11
    tert-amyl alcohol 11223.72
    acetylacetone 7865.02
    n-hexadecane 330.43
    acetophenone 2724.15
    methyl propionate 5604.79
    isopentyl acetate 7503.17
    trichloroethylene 17145.98
    n-nonanol 2308.4
    cyclohexanol 11202.58
    benzyl alcohol 2502.28
    2-ethylhexanol 4000.07
    isooctanol 2164.79
    dipropyl ether 5853.27
    1,2-dichlorobenzene 4135.74
    ethyl lactate 1673.42
    propylene carbonate 5968.87
    n-methylformamide 4803.05
    2-pentanol 9533.98
    n-pentane 2638.41
    1-propoxy-2-propanol 5631.82
    1-methoxy-2-propyl acetate 4662.47
    2-(2-methoxypropoxy) propanol 2258.46
    mesitylene 1518.12
    ε-caprolactone 11595.62
    p-cymene 1247.82
    epichlorohydrin 11521.46
    1,1,1-trichloroethane 12203.56
    2-aminoethanol 2456.61
    morpholine-4-carbaldehyde 5848.64
    sulfolane 9994.64
    2,2,4-trimethylpentane 798.65
    2-methyltetrahydrofuran 15119.99
    n-hexyl acetate 6405.17
    isooctane 692.78
    2-(2-butoxyethoxy)ethanol 3556.89
    sec-butyl acetate 4722.0
    tert-butyl acetate 6603.41
    decalin 1323.7
    glycerin 1473.76
    diglyme 6476.4
    acrylic acid 3389.87
    isopropyl myristate 1846.2
    n-butyric acid 12993.96
    acetyl acetate 4617.45
    di(2-ethylhexyl) phthalate 1199.01
    ethyl propionate 5096.83
    nitromethane 9916.55
    1,2-diethoxyethane 6278.8
    benzonitrile 4733.77
    trioctyl phosphate 1014.49
    1-bromopropane 9926.6
    gamma-valerolactone 13678.48
    n-decanol 1474.77
    triethyl phosphate 1238.48
    4-methyl-2-pentanol 4013.77
    propionitrile 8086.47
    vinylene carbonate 4613.97
    1,1,2-trichlorotrifluoroethane 6137.22
    DMS 2523.95
    cumene 1301.61
    2-octanol 2378.18
    2-hexanone 8387.54
    octyl acetate 2245.88
    limonene 2689.59
    1,2-dimethoxyethane 9684.29
    ethyl orthosilicate 1327.38
    tributyl phosphate 1403.29
    diacetone alcohol 5395.21
    N,N-dimethylaniline 1815.74
    acrylonitrile 6652.64
    aniline 3999.51
    1,3-propanediol 4645.49
    bromobenzene 5913.66
    dibromomethane 12379.71
    1,1,2,2-tetrachloroethane 14569.06
    2-methyl-cyclohexyl acetate 2885.47
    tetrabutyl urea 1759.0
    diisobutyl methanol 2165.61
    2-phenylethanol 2505.69
    styrene 2722.89
    dioctyl adipate 2203.23
    dimethyl sulfate 1798.36
    ethyl butyrate 5096.84
    methyl lactate 1803.49
    butyl lactate 2892.38
    diethyl carbonate 2370.27
    propanediol butyl ether 3132.61
    triethyl orthoformate 2664.97
    p-tert-butyltoluene 1171.29
    methyl 4-tert-butylbenzoate 2108.56
    morpholine 14966.36
    tert-butylamine 9903.42
    n-dodecanol 1040.76
    dimethoxymethane 5201.58
    ethylene carbonate 4943.58
    cyrene 1626.28
    2-ethoxyethyl acetate 4083.13
    2-ethylhexyl acetate 5478.62
    1,2,4-trichlorobenzene 4314.23
    4-methylpyridine 9547.26
    dibutyl ether 5747.74
    2,6-dimethyl-4-heptanol 2165.61
    DEF 9160.85
    dimethyl isosorbide 3444.31
    tetrachloroethylene 9329.57
    eugenol 1905.21
    triacetin 3166.63
    span 80 2711.56
    1,4-butanediol 1668.99
    1,1-dichloroethane 14738.13
    2-methyl-1-pentanol 5782.82
    methyl formate 2971.78
    2-methyl-1-butanol 8729.33
    n-decane 623.28
    butyronitrile 12014.52
    3,7-dimethyl-1-octanol 2844.63
    1-chlorooctane 2492.08
    1-chlorotetradecane 742.3
    n-nonane 737.35
    undecane 383.66
    tert-butylcyclohexane 1167.0
    cyclooctane 1190.31
    cyclopentanol 9925.54
    tetrahydropyran 20132.2
    tert-amyl methyl ether 7018.39
    2,5,8-trioxanonane 3412.33
    1-hexene 10199.51
    2-isopropoxyethanol 3615.71
    2,2,2-trifluoroethanol 1500.41
    methyl butyrate 8177.41

    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
Tordylium pustulosum fruit (Turkey) Tordylium pustulosum Boiss., fam. Apiaceae (Umbelliferae) 0.1%