Octyl valerate

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  • Identifiers

    CAS number
    5451-85-4

    Molecular formula
    C13H26O2

    SMILES
    CCCCCCCCOC(=O)CCCC

    Retention indicies (RI)

    • Carbowax: 1719.0

  • Odor profile

    Fruity 90.3%
    Oily 70.01%
    Green 68.94%
    Winey 67.83%
    Fatty 55.68%
    Cognac 55.42%
    Herbal 53.67%
    Sweet 51.97%
    Waxy 49.83%
    Floral 47.63%

    Scent© AI

  • Properties

    XLogP3-AA
    4.8

    Molecular weight
    214.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    260°C

    Flash point est.
    109.09 ˚C

  • Synonyms

    • Octyl valerate
    • Octyl pentanoate
    • 5451-85-4
    • Valeric acid, octyl ester
    • Pentanoic acid, octyl ester
    • AI3-30577
    • EINECS 226-687-9
    • 55H4EAM9WA
    • DTXSID00202926
    • NSC 21870
    • NSC-21870
    • Octyl pentanoate #
    • pentanoic acid octyl ester
    • UNII-55H4EAM9WA
    • SCHEMBL523278
    • DTXCID30125417
    • NSC21870
    • NS00033109
    • 226-687-9

  • Applications

    Octyl valerate (CAS 5451-85-4) is the ester of valeric acid and octyl alcohol used as a fruity flavor and fragrance ingredient (apple/pear/grape/berry nuances) in beverages, confectionery, baked goods and chewing gum within permitted limits; in perfumery and personal care (body sprays, shower gels, shampoos, deodorants) as a perfume carrier/diluent and sensory modifier thanks to moderate volatility, good spreadability and a dry, non-greasy feel; as an emollient and hydrophobic solvent for dissolving fragrance oils, UV filters and lipophilic actives; in coatings, inks and surface finishes as a low-odor solvent, viscosity controller and coalescent; and as an auxiliary plasticizer for cellulose and vinyl resins, a light lubricant and an agrochemical carrier, as well as an intermediate for other aroma chemicals/additives, benefiting from a pleasant odor, good polymer compatibility and the biodegradable character typical of esters.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10182.43
    methanol 10315.96
    isopropanol 10110.12
    water 0.11
    ethyl acetate 10013.81
    n-propanol 8839.55
    acetone 16526.91
    n-butanol 7848.26
    acetonitrile 8326.3
    DMF 8847.48
    toluene 3374.76
    isobutanol 7005.44
    1,4-dioxane 8731.27
    methyl acetate 6285.31
    THF 11277.07
    2-butanone 10047.07
    n-pentanol 5112.36
    sec-butanol 8371.15
    n-hexane 3185.45
    ethylene glycol 419.07
    NMP 5427.45
    cyclohexane 4200.9
    DMSO 9208.04
    n-butyl acetate 8948.09
    n-octanol 2036.87
    chloroform 13171.25
    n-propyl acetate 7247.26
    acetic acid 4621.28
    dichloromethane 12969.13
    cyclohexanone 14229.41
    propylene glycol 1005.99
    isopropyl acetate 6540.81
    DMAc 5259.34
    2-ethoxyethanol 4025.75
    isopentanol 7097.01
    n-heptane 1074.22
    ethyl formate 4493.86
    1,2-dichloroethane 10043.96
    n-hexanol 4724.69
    2-methoxyethanol 6275.29
    isobutyl acetate 3794.97
    tetrachloromethane 2436.24
    n-pentyl acetate 4705.09
    transcutol 10776.02
    n-heptanol 1894.38
    ethylbenzene 1962.28
    MIBK 4710.3
    2-propoxyethanol 4832.07
    tert-butanol 10051.46
    MTBE 10996.2
    2-butoxyethanol 2916.41
    propionic acid 4107.27
    o-xylene 1844.85
    formic acid 696.59
    diethyl ether 11577.8
    m-xylene 1894.69
    p-xylene 2658.13
    chlorobenzene 4537.15
    dimethyl carbonate 1035.36
    n-octane 399.21
    formamide 1304.0
    cyclopentanone 9859.04
    2-pentanone 9814.54
    anisole 2893.87
    cyclopentyl methyl ether 7065.58
    gamma-butyrolactone 7877.91
    1-methoxy-2-propanol 5047.04
    pyridine 9789.22
    3-pentanone 5347.57
    furfural 5375.51
    n-dodecane 193.51
    diethylene glycol 1950.02
    diisopropyl ether 2916.85
    tert-amyl alcohol 7735.25
    acetylacetone 6523.47
    n-hexadecane 238.33
    acetophenone 2728.54
    methyl propionate 4866.14
    isopentyl acetate 6748.61
    trichloroethylene 13929.78
    n-nonanol 1635.26
    cyclohexanol 7882.02
    benzyl alcohol 2214.36
    2-ethylhexanol 3183.97
    isooctanol 1653.5
    dipropyl ether 5186.2
    1,2-dichlorobenzene 3492.93
    ethyl lactate 1467.47
    propylene carbonate 4321.37
    n-methylformamide 4134.1
    2-pentanol 6332.38
    n-pentane 1774.11
    1-propoxy-2-propanol 4582.1
    1-methoxy-2-propyl acetate 3954.89
    2-(2-methoxypropoxy) propanol 1875.01
    mesitylene 1263.29
    ε-caprolactone 9302.08
    p-cymene 1092.59
    epichlorohydrin 9026.83
    1,1,1-trichloroethane 9580.59
    2-aminoethanol 1632.81
    morpholine-4-carbaldehyde 5036.53
    sulfolane 7307.47
    2,2,4-trimethylpentane 522.89
    2-methyltetrahydrofuran 11449.61
    n-hexyl acetate 5160.06
    isooctane 439.33
    2-(2-butoxyethoxy)ethanol 2938.45
    sec-butyl acetate 4530.16
    tert-butyl acetate 5305.13
    decalin 1022.39
    glycerin 948.4
    diglyme 5941.77
    acrylic acid 2351.8
    isopropyl myristate 1410.28
    n-butyric acid 9226.39
    acetyl acetate 3860.07
    di(2-ethylhexyl) phthalate 979.68
    ethyl propionate 5156.51
    nitromethane 7547.66
    1,2-diethoxyethane 6456.06
    benzonitrile 4163.28
    trioctyl phosphate 795.23
    1-bromopropane 8881.49
    gamma-valerolactone 10480.63
    n-decanol 1018.16
    triethyl phosphate 1210.32
    4-methyl-2-pentanol 2745.44
    propionitrile 7027.41
    vinylene carbonate 3616.37
    1,1,2-trichlorotrifluoroethane 4740.51
    DMS 2140.41
    cumene 1175.32
    2-octanol 1699.98
    2-hexanone 7064.63
    octyl acetate 1719.24
    limonene 2202.36
    1,2-dimethoxyethane 8957.06
    ethyl orthosilicate 1260.87
    tributyl phosphate 1106.16
    diacetone alcohol 4013.38
    N,N-dimethylaniline 1774.61
    acrylonitrile 6169.54
    aniline 3516.29
    1,3-propanediol 3196.71
    bromobenzene 5229.6
    dibromomethane 10291.9
    1,1,2,2-tetrachloroethane 11660.96
    2-methyl-cyclohexyl acetate 2484.41
    tetrabutyl urea 1404.95
    diisobutyl methanol 1684.51
    2-phenylethanol 2168.04
    styrene 2831.08
    dioctyl adipate 1790.11
    dimethyl sulfate 1387.76
    ethyl butyrate 4860.85
    methyl lactate 1323.92
    butyl lactate 2445.76
    diethyl carbonate 2274.37
    propanediol butyl ether 2260.38
    triethyl orthoformate 2529.83
    p-tert-butyltoluene 995.39
    methyl 4-tert-butylbenzoate 1857.87
    morpholine 12615.51
    tert-butylamine 6922.11
    n-dodecanol 722.83
    dimethoxymethane 4548.68
    ethylene carbonate 3807.01
    cyrene 1302.71
    2-ethoxyethyl acetate 3963.33
    2-ethylhexyl acetate 4965.52
    1,2,4-trichlorobenzene 3617.43
    4-methylpyridine 8703.64
    dibutyl ether 4959.65
    2,6-dimethyl-4-heptanol 1684.51
    DEF 8262.1
    dimethyl isosorbide 2828.76
    tetrachloroethylene 7689.99
    eugenol 1685.17
    triacetin 2628.54
    span 80 2079.57
    1,4-butanediol 1206.29
    1,1-dichloroethane 11766.48
    2-methyl-1-pentanol 4206.15
    methyl formate 2321.61
    2-methyl-1-butanol 6041.64
    n-decane 451.94
    butyronitrile 9281.06
    3,7-dimethyl-1-octanol 2008.84
    1-chlorooctane 1832.88
    1-chlorotetradecane 512.15
    n-nonane 516.59
    undecane 271.91
    tert-butylcyclohexane 838.65
    cyclooctane 860.07
    cyclopentanol 6648.01
    tetrahydropyran 16764.48
    tert-amyl methyl ether 5878.44
    2,5,8-trioxanonane 3176.55
    1-hexene 8244.93
    2-isopropoxyethanol 3229.87
    2,2,2-trifluoroethanol 935.91
    methyl butyrate 8185.87

    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
Osmanthus concentrate 1 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.04%
Osmanthus concentrate 2 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.02%