2-Propylheptyl octanoate

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  • Identifiers

    CAS number
    868839-23-0

    Molecular formula
    C18H36O2

    SMILES
    CCCCCCCC(=O)OCC(CCC)CCCCC

    Safety labels

  • Odor profile

    Fragrance
    Oily 67.87%
    Fruity 61.39%
    Fatty 54.63%
    Waxy 47.38%
    Herbal 44.4%
    Floral 42.3%
    Winey 37.53%
    Cognac 33.94%
    Green 32.5%
    Rose 30.37%

     

    Flavor
    Waxy 53.77%
    Oily 49.43%
    Fatty 43.1%
    Mild 36.0%
    Soapy 35.9%
    Fruity 31.14%
    Floral 30.59%
    Fat 30.55%
    Coconut 29.42%
    Creamy 27.27%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.3

    pKa est.
    7.29 (neutral)

    Molecular weight
    284.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    323°C

    Flash point

    • 142.54 ˚C est.

  • Synonyms

    • Propylheptyl caprylate
    • Cetiol Sensoft
    • 2-Propylheptyl caprylate
    • 2-propylheptyl Octanoate
    • 991Z19V2OD
    • Octanoic acid, 4-methyl-2-pentylbutyl ester
    • DTXSID501007165
    • RefChem:483283
    • DTXCID701434023
    • PROPYLHEPTYL CAPRYLATE [INCI]
    • 485-390-4
    • 617-930-3
    • 868839-23-0
    • UNII-991Z19V2OD
    • SCHEMBL1628841
    • NS00006621
    • Q27272163
    • 868839-23-0

  • Applications

    For 2-Propylheptyl octanoate (CAS 868839-23-0), this fatty ester is primarily used in perfumery as a fragrance ingredient and fixative to help stabilize and extend aroma profiles. In cosmetics and personal care, it often functions as an emollient and solvent, contributing to texture and spreadability in creams and lotions. It may serve as a processing aid in coatings and inks, acting as a plasticizer or solvent component to improve film formation and gloss. In industrial manufacturing and polymers, it can be used as a plasticizer or processing aid in certain polymer systems, and it may be evaluated as an intermediate in chemical synthesis. Its use is typically formulation- and regulation-dependent.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8754.63
    methanol 6732.15
    isopropanol 9763.38
    water 0.12
    ethyl acetate 21863.62
    n-propanol 8702.28
    acetone 22522.11
    n-butanol 9103.06
    acetonitrile 9444.29
    DMF 13871.23
    toluene 7018.13
    isobutanol 7843.23
    1,4-dioxane 12701.84
    methyl acetate 10739.97
    THF 20387.88
    2-butanone 17649.8
    n-pentanol 5165.11
    sec-butanol 8926.31
    n-hexane 3489.81
    ethylene glycol 244.22
    NMP 12783.45
    cyclohexane 7304.64
    DMSO 11761.58
    n-butyl acetate 15518.8
    n-octanol 2599.11
    chloroform 19923.1
    n-propyl acetate 14866.43
    acetic acid 4825.23
    dichloromethane 22325.95
    cyclohexanone 30555.69
    propylene glycol 741.72
    isopropyl acetate 15744.9
    DMAc 11573.62
    2-ethoxyethanol 5411.93
    isopentanol 9104.42
    n-heptane 1584.77
    ethyl formate 7072.56
    1,2-dichloroethane 20254.36
    n-hexanol 5031.05
    2-methoxyethanol 7820.21
    isobutyl acetate 7925.08
    tetrachloromethane 4695.09
    n-pentyl acetate 11100.45
    transcutol 17491.05
    n-heptanol 2675.07
    ethylbenzene 3700.92
    MIBK 11166.72
    2-propoxyethanol 6637.4
    tert-butanol 10794.09
    MTBE 19257.17
    2-butoxyethanol 4798.27
    propionic acid 5267.81
    o-xylene 4190.89
    formic acid 632.6
    diethyl ether 18868.75
    m-xylene 4272.68
    p-xylene 5310.43
    chlorobenzene 9356.03
    dimethyl carbonate 2420.17
    n-octane 574.63
    formamide 1603.47
    cyclopentanone 20527.59
    2-pentanone 20140.79
    anisole 5676.74
    cyclopentyl methyl ether 15440.39
    gamma-butyrolactone 16256.95
    1-methoxy-2-propanol 7437.4
    pyridine 15613.81
    3-pentanone 11775.5
    furfural 10305.35
    n-dodecane 242.55
    diethylene glycol 2137.6
    diisopropyl ether 6549.77
    tert-amyl alcohol 9589.14
    acetylacetone 14194.34
    n-hexadecane 309.53
    acetophenone 5605.71
    methyl propionate 10617.82
    isopentyl acetate 13991.17
    trichloroethylene 27461.62
    n-nonanol 2228.48
    cyclohexanol 11904.02
    benzyl alcohol 3320.7
    2-ethylhexanol 4354.0
    isooctanol 2675.12
    dipropyl ether 8693.69
    1,2-dichlorobenzene 8061.02
    ethyl lactate 2613.75
    propylene carbonate 9455.22
    n-methylformamide 5800.45
    2-pentanol 7872.99
    n-pentane 2415.78
    1-propoxy-2-propanol 7126.41
    1-methoxy-2-propyl acetate 9091.34
    2-(2-methoxypropoxy) propanol 3011.18
    mesitylene 2810.27
    ε-caprolactone 19884.38
    p-cymene 2085.43
    epichlorohydrin 18521.44
    1,1,1-trichloroethane 19658.6
    2-aminoethanol 1254.58
    morpholine-4-carbaldehyde 10777.28
    sulfolane 15435.22
    2,2,4-trimethylpentane 1058.87
    2-methyltetrahydrofuran 22780.49
    n-hexyl acetate 10673.05
    isooctane 802.91
    2-(2-butoxyethoxy)ethanol 4779.71
    sec-butyl acetate 10746.98
    tert-butyl acetate 14263.96
    decalin 1831.43
    glycerin 787.38
    diglyme 10909.4
    acrylic acid 2872.61
    isopropyl myristate 2766.03
    n-butyric acid 13809.84
    acetyl acetate 8488.79
    di(2-ethylhexyl) phthalate 1711.97
    ethyl propionate 11785.45
    nitromethane 11449.51
    1,2-diethoxyethane 12366.02
    benzonitrile 6958.56
    trioctyl phosphate 1388.74
    1-bromopropane 14990.19
    gamma-valerolactone 22001.76
    n-decanol 1372.28
    triethyl phosphate 2481.08
    4-methyl-2-pentanol 4238.11
    propionitrile 8969.14
    vinylene carbonate 7094.94
    1,1,2-trichlorotrifluoroethane 7930.34
    DMS 4879.03
    cumene 2193.82
    2-octanol 2590.32
    2-hexanone 11685.09
    octyl acetate 3325.76
    limonene 4518.94
    1,2-dimethoxyethane 13192.74
    ethyl orthosilicate 2728.77
    tributyl phosphate 2083.53
    diacetone alcohol 8769.8
    N,N-dimethylaniline 3552.09
    acrylonitrile 7457.1
    aniline 6139.58
    1,3-propanediol 3215.81
    bromobenzene 11041.99
    dibromomethane 16431.54
    1,1,2,2-tetrachloroethane 23021.93
    2-methyl-cyclohexyl acetate 5273.46
    tetrabutyl urea 2758.51
    diisobutyl methanol 2663.33
    2-phenylethanol 3387.96
    styrene 5066.17
    dioctyl adipate 3551.85
    dimethyl sulfate 3303.8
    ethyl butyrate 10868.9
    methyl lactate 2386.12
    butyl lactate 4806.69
    diethyl carbonate 4708.22
    propanediol butyl ether 3160.12
    triethyl orthoformate 5779.17
    p-tert-butyltoluene 1909.63
    methyl 4-tert-butylbenzoate 4003.91
    morpholine 19381.02
    tert-butylamine 7650.05
    n-dodecanol 959.69
    dimethoxymethane 8377.36
    ethylene carbonate 8143.88
    cyrene 2234.73
    2-ethoxyethyl acetate 9693.26
    2-ethylhexyl acetate 10544.58
    1,2,4-trichlorobenzene 8044.35
    4-methylpyridine 17364.82
    dibutyl ether 8891.57
    2,6-dimethyl-4-heptanol 2663.33
    DEF 18741.98
    dimethyl isosorbide 5409.64
    tetrachloroethylene 14372.39
    eugenol 3116.85
    triacetin 5784.1
    span 80 3109.75
    1,4-butanediol 1126.33
    1,1-dichloroethane 20851.81
    2-methyl-1-pentanol 5170.52
    methyl formate 3396.02
    2-methyl-1-butanol 8148.76
    n-decane 609.83
    butyronitrile 12174.17
    3,7-dimethyl-1-octanol 3186.85
    1-chlorooctane 3254.91
    1-chlorotetradecane 846.58
    n-nonane 672.73
    undecane 351.78
    tert-butylcyclohexane 1392.44
    cyclooctane 1613.87
    cyclopentanol 9369.96
    tetrahydropyran 27788.43
    tert-amyl methyl ether 11546.21
    2,5,8-trioxanonane 4896.23
    1-hexene 8295.34
    2-isopropoxyethanol 4733.89
    2,2,2-trifluoroethanol 1400.63
    methyl butyrate 16552.97

    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