(Z)-3-hexenyl octanoate

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  • Identifiers

    CAS number
    61444-41-5

    Molecular formula
    C14H26O2

    SMILES
    CCCCCCCC(=O)OCC/C=C\CC

    Retention indicies (RI)

    • Carbowax: 1861.0

  • Odor profile

    Green 89.93%
    Fruity 87.46%
    Waxy 69.05%
    Tropical 59.75%
    Fatty 59.42%
    Pear 56.61%
    Apple 52.34%
    Melon 49.81%
    Oily 46.67%
    Winey 43.77%

    Scent© AI

  • Properties

    XLogP3-AA
    4.9

    Molecular weight
    226.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    273°C

    Flash point est.
    122.94 ˚C

  • Synonyms

    • cis-3-Hexenyl caprylate
    • (Z)-3-Hexenyl octanoate
    • 61444-41-5
    • 3-Hexenyl octanoate
    • Octanoic acid, 3-hexenyl ester, (Z)-
    • cis-3-hexenyl octanoate
    • EINECS 262-799-4
    • cis-3-Hexanyl n-octanoate
    • Octanoic acid, (3Z)-3-hexenyl ester
    • (3Z)-3-Hexen-1-yl octanoate
    • DTXSID101020052
    • Octanoic acid, (3Z)-3-hexen-1-yl ester
    • [(Z)-hex-3-enyl] octanoate
    • VS9TFA6N4B
    • 3-Hexenyl octanoate, cis-
    • (3Z)-3-Hexenyl octanoate
    • 3-Hexenyl octanoate, (3Z)-
    • SCHEMBL3508497
    • DTXCID301477900
    • (3Z)-HEX-3-EN-1-YL OCTANOATE
    • DB-220274
    • NS00053112
    • Q67866068
    • 262-799-4

  • Applications

    (Z)-3-Hexenyl octanoate (CAS 61444-41-5) is a green, leafy–fruity, slightly fatty ester used broadly as a fragrance ingredient in fine fragrances, personal care (shampoos, body washes, lotions), soaps and household cleaners, air care and deodorizing products, candles, and fabric fresheners due to its fresh, natural character and good substantivity; in flavor creation it supports apple, pear, melon, berry, and green-fruit profiles at low dosages, adding a fresh-cut grass nuance and rounding fruity bases; in flavor and fragrance R&D it is employed to build green–floral–fruity accords and to improve tenacity and fabric substantivity versus shorter-chain esters; it can be sourced by isolation from natural materials or produced via synthesis/biotech pathways to meet applicable “natural” labeling standards; in analytics and agro/chemical ecology it serves as a reference standard and semiochemical when studying plant-emitted volatiles and fruit aroma profiles, and is sometimes explored for attracting beneficial insects; practical use calls for checking stability (susceptible to hydrolysis under alkaline conditions), formulation compatibility, and compliance with safety and IFRA guidelines.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5415.25
    methanol 5426.44
    isopropanol 4569.48
    water 0.07
    ethyl acetate 7153.31
    n-propanol 4301.46
    acetone 11244.05
    n-butanol 4037.85
    acetonitrile 5109.85
    DMF 7033.66
    toluene 2891.22
    isobutanol 3564.78
    1,4-dioxane 5755.8
    methyl acetate 4246.9
    THF 8953.46
    2-butanone 6967.0
    n-pentanol 2698.31
    sec-butanol 4078.8
    n-hexane 1519.44
    ethylene glycol 284.96
    NMP 5409.79
    cyclohexane 2136.38
    DMSO 9349.17
    n-butyl acetate 4885.39
    n-octanol 995.25
    chloroform 8759.53
    n-propyl acetate 4378.29
    acetic acid 3027.16
    dichloromethane 10377.28
    cyclohexanone 9573.84
    propylene glycol 628.87
    isopropyl acetate 4492.55
    DMAc 4713.41
    2-ethoxyethanol 2619.58
    isopentanol 3695.53
    n-heptane 497.84
    ethyl formate 2417.1
    1,2-dichloroethane 8710.61
    n-hexanol 2442.25
    2-methoxyethanol 4159.92
    isobutyl acetate 2276.65
    tetrachloromethane 1552.93
    n-pentyl acetate 2793.82
    transcutol 9918.94
    n-heptanol 899.7
    ethylbenzene 1387.27
    MIBK 3525.27
    2-propoxyethanol 3040.08
    tert-butanol 5063.5
    MTBE 7393.93
    2-butoxyethanol 1636.78
    propionic acid 2437.5
    o-xylene 1469.14
    formic acid 488.57
    diethyl ether 8416.17
    m-xylene 1731.15
    p-xylene 1665.91
    chlorobenzene 3156.63
    dimethyl carbonate 1075.33
    n-octane 170.36
    formamide 1016.48
    cyclopentanone 7926.19
    2-pentanone 7444.48
    anisole 2127.77
    cyclopentyl methyl ether 6040.41
    gamma-butyrolactone 6535.94
    1-methoxy-2-propanol 3455.79
    pyridine 6066.66
    3-pentanone 4489.96
    furfural 3869.48
    n-dodecane 94.83
    diethylene glycol 1468.69
    diisopropyl ether 2125.05
    tert-amyl alcohol 4262.2
    acetylacetone 5285.96
    n-hexadecane 117.48
    acetophenone 1912.81
    methyl propionate 4140.12
    isopentyl acetate 3899.17
    trichloroethylene 11452.73
    n-nonanol 844.77
    cyclohexanol 4642.16
    benzyl alcohol 1479.44
    2-ethylhexanol 1671.65
    isooctanol 824.54
    dipropyl ether 2816.59
    1,2-dichlorobenzene 2628.38
    ethyl lactate 947.88
    propylene carbonate 3029.38
    n-methylformamide 2786.26
    2-pentanol 3315.95
    n-pentane 975.74
    1-propoxy-2-propanol 2722.27
    1-methoxy-2-propyl acetate 3065.08
    2-(2-methoxypropoxy) propanol 1488.5
    mesitylene 1069.1
    ε-caprolactone 6207.8
    p-cymene 677.26
    epichlorohydrin 7806.2
    1,1,1-trichloroethane 7040.07
    2-aminoethanol 1049.94
    morpholine-4-carbaldehyde 4074.99
    sulfolane 7227.2
    2,2,4-trimethylpentane 379.64
    2-methyltetrahydrofuran 8775.9
    n-hexyl acetate 3269.42
    isooctane 302.68
    2-(2-butoxyethoxy)ethanol 2268.03
    sec-butyl acetate 2875.79
    tert-butyl acetate 4001.99
    decalin 683.0
    glycerin 698.88
    diglyme 4193.56
    acrylic acid 1502.71
    isopropyl myristate 932.93
    n-butyric acid 4966.78
    acetyl acetate 2876.34
    di(2-ethylhexyl) phthalate 701.87
    ethyl propionate 3519.47
    nitromethane 5811.45
    1,2-diethoxyethane 4856.87
    benzonitrile 2385.42
    trioctyl phosphate 524.38
    1-bromopropane 6487.8
    gamma-valerolactone 7368.84
    n-decanol 561.69
    triethyl phosphate 863.67
    4-methyl-2-pentanol 1537.94
    propionitrile 3678.17
    vinylene carbonate 2422.12
    1,1,2-trichlorotrifluoroethane 3794.41
    DMS 1916.74
    cumene 793.52
    2-octanol 810.9
    2-hexanone 4342.2
    octyl acetate 1144.63
    limonene 1414.53
    1,2-dimethoxyethane 4975.89
    ethyl orthosilicate 904.85
    tributyl phosphate 810.52
    diacetone alcohol 3024.81
    N,N-dimethylaniline 1363.02
    acrylonitrile 3589.13
    aniline 2731.89
    1,3-propanediol 1879.71
    bromobenzene 3868.28
    dibromomethane 7713.96
    1,1,2,2-tetrachloroethane 9235.23
    2-methyl-cyclohexyl acetate 1719.4
    tetrabutyl urea 1051.95
    diisobutyl methanol 902.08
    2-phenylethanol 1458.5
    styrene 2030.05
    dioctyl adipate 1307.03
    dimethyl sulfate 1600.68
    ethyl butyrate 2813.08
    methyl lactate 1104.65
    butyl lactate 1574.47
    diethyl carbonate 1431.0
    propanediol butyl ether 1503.38
    triethyl orthoformate 1548.01
    p-tert-butyltoluene 637.72
    methyl 4-tert-butylbenzoate 1377.61
    morpholine 8244.47
    tert-butylamine 3500.62
    n-dodecanol 409.52
    dimethoxymethane 4128.15
    ethylene carbonate 2314.1
    cyrene 1119.2
    2-ethoxyethyl acetate 2962.71
    2-ethylhexyl acetate 3019.43
    1,2,4-trichlorobenzene 2816.4
    4-methylpyridine 6387.8
    dibutyl ether 2927.01
    2,6-dimethyl-4-heptanol 902.08
    DEF 6527.75
    dimethyl isosorbide 2474.61
    tetrachloroethylene 5705.49
    eugenol 1243.37
    triacetin 2073.39
    span 80 1468.02
    1,4-butanediol 700.54
    1,1-dichloroethane 8239.31
    2-methyl-1-pentanol 2427.97
    methyl formate 1640.64
    2-methyl-1-butanol 3526.01
    n-decane 200.38
    butyronitrile 4890.55
    3,7-dimethyl-1-octanol 1146.18
    1-chlorooctane 1072.58
    1-chlorotetradecane 319.06
    n-nonane 223.44
    undecane 128.92
    tert-butylcyclohexane 532.09
    cyclooctane 507.62
    cyclopentanol 3713.44
    tetrahydropyran 10928.09
    tert-amyl methyl ether 4334.9
    2,5,8-trioxanonane 2485.92
    1-hexene 4138.69
    2-isopropoxyethanol 2067.63
    2,2,2-trifluoroethanol 655.57
    methyl butyrate 4802.78

    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
Lavender (France) 2a 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.56%