Octyl butyrate

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  • Identifiers

    CAS number
    110-39-4

    Molecular formula
    C12H24O2

    SMILES
    CCCCCCCCOC(=O)CCC

    Retention indicies (RI)

    • Carbowax: 1612.75

  • Odor profile

    Fruity 91.72%
    Green 72.62%
    Sweet 65.4%
    Waxy 63.84%
    Floral 60.39%
    Winey 60.36%
    Oily 57.25%
    Fatty 56.59%
    Herbal 55.86%
    Apple 46.64%

    Scent© AI

  • Properties

    XLogP3-AA
    4.2

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • -55.6 °C

    Boiling point

    • 224.00 to 226.00 °C. @ 760.00 mm Hg

    Flash point est.
    98.18 ˚C

    Solubility expt.

    • very slightly
    • soluble in alcohol; practically insoluble in water

  • Synonyms

    • Octyl butyrate
    • 110-39-4
    • Octyl butanoate
    • BUTANOIC ACID, OCTYL ESTER
    • n-Octyl butyrate
    • Butyric acid, octyl ester
    • n-Octyl n-butyrate
    • Caprylyl Butyrate
    • n-Octyl butanoate
    • octylbutyrate
    • FEMA No. 2807
    • Octyl butyrate (natural)
    • UNII-5YEU4O369L
    • 5YEU4O369L
    • EINECS 203-762-4
    • NSC 72032
    • NSC-72032
    • OCTYL BUTYRATE [FHFI]
    • AI3-24204
    • DTXSID9059387
    • WE(8:0/4:0)
    • Butyric acid, octyl ester (8CI)
    • MFCD00048939
    • Butanoic acid,octylester
    • Butyric acid n-octyl ester
    • SCHEMBL332746
    • Octyl butyrate, >=98%, FG
    • CAPRYLYL BUTYRATE [INCI]
    • CHEMBL4634201
    • DTXCID6033162
    • CHEBI:89726
    • FEMA 2807
    • NSC72032
    • LMFA07010420
    • AKOS015914017
    • Octyl butyrate, natural (US), >=95%
    • AS-56577
    • CS-0335387
    • NS00013092
    • D95731
    • Q27161916
    • 203-762-4

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17628.47
    methanol 17943.12
    isopropanol 17990.83
    water 0.17
    ethyl acetate 16081.98
    n-propanol 15524.08
    acetone 31539.77
    n-butanol 13007.47
    acetonitrile 16353.01
    DMF 14038.3
    toluene 4805.39
    isobutanol 11994.85
    1,4-dioxane 13208.62
    methyl acetate 10126.76
    THF 17645.77
    2-butanone 17162.2
    n-pentanol 8574.76
    sec-butanol 14356.38
    n-hexane 5615.73
    ethylene glycol 719.35
    NMP 8486.18
    cyclohexane 6234.83
    DMSO 15272.18
    n-butyl acetate 13318.97
    n-octanol 3347.4
    chloroform 21046.54
    n-propyl acetate 11406.41
    acetic acid 8336.87
    dichloromethane 20780.04
    cyclohexanone 22894.08
    propylene glycol 1696.65
    isopropyl acetate 9908.35
    DMAc 7247.98
    2-ethoxyethanol 6281.66
    isopentanol 11217.9
    n-heptane 1672.25
    ethyl formate 7366.46
    1,2-dichloroethane 15392.29
    n-hexanol 7126.72
    2-methoxyethanol 9989.98
    isobutyl acetate 5531.12
    tetrachloromethane 3619.43
    n-pentyl acetate 7029.2
    transcutol 15964.54
    n-heptanol 2790.51
    ethylbenzene 2789.35
    MIBK 7377.25
    2-propoxyethanol 7214.2
    tert-butanol 16957.34
    MTBE 17710.19
    2-butoxyethanol 4022.35
    propionic acid 7481.31
    o-xylene 2423.8
    formic acid 1180.76
    diethyl ether 19669.78
    m-xylene 2562.02
    p-xylene 3709.05
    chlorobenzene 6694.44
    dimethyl carbonate 1623.89
    n-octane 619.91
    formamide 2266.58
    cyclopentanone 16375.65
    2-pentanone 16663.93
    anisole 4047.89
    cyclopentyl methyl ether 11493.19
    gamma-butyrolactone 13059.81
    1-methoxy-2-propanol 7990.3
    pyridine 14536.74
    3-pentanone 8879.27
    furfural 7834.36
    n-dodecane 298.39
    diethylene glycol 2812.52
    diisopropyl ether 4673.08
    tert-amyl alcohol 13044.74
    acetylacetone 10319.11
    n-hexadecane 364.53
    acetophenone 3692.17
    methyl propionate 7985.61
    isopentyl acetate 9455.81
    trichloroethylene 21258.76
    n-nonanol 2616.71
    cyclohexanol 12617.11
    benzyl alcohol 3070.33
    2-ethylhexanol 4548.47
    isooctanol 2398.6
    dipropyl ether 7802.85
    1,2-dichlorobenzene 4917.95
    ethyl lactate 2052.04
    propylene carbonate 6451.9
    n-methylformamide 7185.0
    2-pentanol 10604.98
    n-pentane 3071.14
    1-propoxy-2-propanol 6741.59
    1-methoxy-2-propyl acetate 5762.62
    2-(2-methoxypropoxy) propanol 2541.8
    mesitylene 1736.2
    ε-caprolactone 14167.4
    p-cymene 1474.34
    epichlorohydrin 14143.33
    1,1,1-trichloroethane 14483.85
    2-aminoethanol 2803.1
    morpholine-4-carbaldehyde 7366.01
    sulfolane 11843.9
    2,2,4-trimethylpentane 838.53
    2-methyltetrahydrofuran 18769.63
    n-hexyl acetate 7807.37
    isooctane 694.66
    2-(2-butoxyethoxy)ethanol 4110.42
    sec-butyl acetate 6665.36
    tert-butyl acetate 8023.93
    decalin 1498.29
    glycerin 1494.51
    diglyme 8060.83
    acrylic acid 4185.51
    isopropyl myristate 2042.17
    n-butyric acid 15442.17
    acetyl acetate 5837.32
    di(2-ethylhexyl) phthalate 1325.64
    ethyl propionate 7737.71
    nitromethane 14420.01
    1,2-diethoxyethane 9727.69
    benzonitrile 6273.48
    trioctyl phosphate 1113.99
    1-bromopropane 14166.73
    gamma-valerolactone 16106.99
    n-decanol 1597.88
    triethyl phosphate 1570.76
    4-methyl-2-pentanol 4188.16
    propionitrile 12022.64
    vinylene carbonate 5431.86
    1,1,2-trichlorotrifluoroethane 7337.62
    DMS 3140.33
    cumene 1603.3
    2-octanol 2632.5
    2-hexanone 11302.78
    octyl acetate 2533.7
    limonene 3064.46
    1,2-dimethoxyethane 13394.95
    ethyl orthosilicate 1672.51
    tributyl phosphate 1585.62
    diacetone alcohol 6076.08
    N,N-dimethylaniline 2373.31
    acrylonitrile 10763.35
    aniline 5325.5
    1,3-propanediol 5112.63
    bromobenzene 7765.32
    dibromomethane 16588.39
    1,1,2,2-tetrachloroethane 16995.04
    2-methyl-cyclohexyl acetate 3326.15
    tetrabutyl urea 1986.56
    diisobutyl methanol 2330.85
    2-phenylethanol 2945.38
    styrene 4087.19
    dioctyl adipate 2527.34
    dimethyl sulfate 2246.6
    ethyl butyrate 6903.15
    methyl lactate 2013.9
    butyl lactate 3482.04
    diethyl carbonate 3054.58
    propanediol butyl ether 3417.71
    triethyl orthoformate 3433.17
    p-tert-butyltoluene 1348.24
    methyl 4-tert-butylbenzoate 2445.99
    morpholine 19638.25
    tert-butylamine 11648.38
    n-dodecanol 1106.57
    dimethoxymethane 7238.68
    ethylene carbonate 5648.52
    cyrene 1765.36
    2-ethoxyethyl acetate 5604.37
    2-ethylhexyl acetate 6858.73
    1,2,4-trichlorobenzene 5040.83
    4-methylpyridine 13618.95
    dibutyl ether 7740.58
    2,6-dimethyl-4-heptanol 2330.85
    DEF 13550.1
    dimethyl isosorbide 3909.95
    tetrachloroethylene 11350.43
    eugenol 2176.91
    triacetin 3757.49
    span 80 2894.37
    1,4-butanediol 1907.47
    1,1-dichloroethane 18830.02
    2-methyl-1-pentanol 6973.85
    methyl formate 4035.86
    2-methyl-1-butanol 9985.33
    n-decane 696.84
    butyronitrile 15793.91
    3,7-dimethyl-1-octanol 3120.38
    1-chlorooctane 2856.78
    1-chlorotetradecane 780.92
    n-nonane 815.96
    undecane 425.64
    tert-butylcyclohexane 1296.43
    cyclooctane 1290.29
    cyclopentanol 10879.76
    tetrahydropyran 26225.95
    tert-amyl methyl ether 9219.16
    2,5,8-trioxanonane 4136.22
    1-hexene 13997.6
    2-isopropoxyethanol 4862.63
    2,2,2-trifluoroethanol 1607.53
    methyl butyrate 12471.55

    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
Ambrette seed 2 8015-62-1 Hibiscus abelmoschus L. (Abelmoschus moschatus Moench), fam. Malvaceae 0.2%
Ambrette seed 4 8015-62-1 Hibiscus abelmoschus L. (Abelmoschus moschatus Moench), fam. Malvaceae 0.1%
Ambrette seed 3 8015-62-1 Hibiscus abelmoschus L. (Abelmoschus moschatus Moench), fam. Malvaceae 0.1%
Heracleum platytaenium (Turkey) Heracleum platytaenium Boiss. (syn.H. spathyphyllum C.Koch),fam. Apiaceae 14.0%
Parsnip (Germany) 2d green fruit 90082-39-6 Pastinaca sativa L., fam. Apiaceae (Umbelliferae) 46.23%
Parsnip (USA) fruit 90082-39-6 Pastinaca sativa L., fam. Apiaceae (Umbelliferae) 61.5%
Parsnip (Germany) 3a wild fruit 90082-39-6 Pastinaca sativa L., fam. Apiaceae (Umbelliferae) 48.05%
Parsnip (Germany) 3b cultivated fruit 90082-39-6 Pastinaca sativa L., fam. Apiaceae (Umbelliferae) 53.7%
Parsnip (Germany) 3c botanic garden fruit 90082-39-6 Pastinava sativa L., fam. Apiaceae (Umbelliferae) 81.0%
Parsnip flower, headspace 90082-39-6 Pastinaca sativa L., fam. Apiaceae (Umbelliferae) 1.4%
Zosima absinthifolia fruit Zosima absinthifolia (Vent.) Link, fam. Apiaceae (Umbelliferae) 2.0%
Tordylium apulum fruit (Turkey) Tordylium apulum L., fam. Apiaceae (Umbelliferae) 0.3%