Methyl 3-acetoxyhexanoate, (R)-

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    77118-93-5

    Molecular formula
    C9H16O4

    SMILES
    CCC[C@H](CC(=O)OC)OC(=O)C

    Retention indicies (RI)

    • Carbowax: 1674.0

  • Odor profile

    Fruity 93.77%
    Green 75.05%
    Apple 57.0%
    Sweet 51.95%
    Winey 50.49%
    Tropical 48.27%
    Fresh 42.45%
    Pineapple 41.92%
    Banana 34.68%
    Grape 33.4%

    Scent© AI

  • Properties

    XLogP3-AA
    1.3

    Molecular weight
    188.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    221°C

    Flash point est.
    88.8 ˚C

  • Synonyms

    • Methyl R-3-acetoxyhexanoate
    • 77118-93-5
    • ZV2XBH5CBD
    • Methyl 3-acetoxyhexanoate, (R)-
    • EINECS 278-626-0
    • methyl (3R)-3-acetyloxyhexanoate
    • UNII-ZV2XBH5CBD
    • Hexanoic acid, 3-(acetyloxy)-, methyl ester, (R)-
    • DTXSID601230999
    • Hexanoic acid, 3-(acetyloxy)-, methyl ester (R)-
    • SCHEMBL20269331
    • ODICPWSNEYHYSJ-MRVPVSSYSA-N
    • DTXCID101662218
    • NS00089271
    • 278-626-0

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1132.95
    methanol 2129.19
    isopropanol 790.86
    water 40.98
    ethyl acetate 564.87
    n-propanol 674.28
    acetone 1495.82
    n-butanol 505.26
    acetonitrile 729.24
    DMF 2561.82
    toluene 180.31
    isobutanol 443.17
    1,4-dioxane 1131.64
    methyl acetate 634.57
    THF 1519.51
    2-butanone 602.75
    n-pentanol 295.57
    sec-butanol 505.23
    n-hexane 15.9
    ethylene glycol 480.15
    NMP 2667.6
    cyclohexane 30.97
    DMSO 1849.7
    n-butyl acetate 182.71
    n-octanol 93.48
    chloroform 1070.99
    n-propyl acetate 211.14
    acetic acid 2886.04
    dichloromethane 1031.29
    cyclohexanone 1133.06
    propylene glycol 526.62
    isopropyl acetate 300.05
    DMAc 2091.99
    2-ethoxyethanol 604.01
    isopentanol 361.55
    n-heptane 5.93
    ethyl formate 498.8
    1,2-dichloroethane 592.61
    n-hexanol 174.04
    2-methoxyethanol 1444.61
    isobutyl acetate 136.67
    tetrachloromethane 93.09
    n-pentyl acetate 126.23
    transcutol 1047.12
    n-heptanol 65.85
    ethylbenzene 89.96
    MIBK 244.74
    2-propoxyethanol 473.31
    tert-butanol 788.55
    MTBE 333.36
    2-butoxyethanol 191.85
    propionic acid 994.38
    o-xylene 142.98
    formic acid 1381.13
    diethyl ether 315.95
    m-xylene 137.42
    p-xylene 135.03
    chlorobenzene 321.74
    dimethyl carbonate 296.19
    n-octane 3.16
    formamide 1411.45
    cyclopentanone 1281.3
    2-pentanone 463.97
    anisole 259.16
    cyclopentyl methyl ether 555.81
    gamma-butyrolactone 1856.09
    1-methoxy-2-propanol 844.82
    pyridine 677.24
    3-pentanone 318.68
    furfural 1468.09
    n-dodecane 4.2
    diethylene glycol 501.96
    diisopropyl ether 66.68
    tert-amyl alcohol 526.65
    acetylacetone 684.4
    n-hexadecane 4.92
    acetophenone 316.68
    methyl propionate 535.51
    isopentyl acetate 175.07
    trichloroethylene 1257.89
    n-nonanol 79.0
    cyclohexanol 599.62
    benzyl alcohol 319.36
    2-ethylhexanol 86.03
    isooctanol 55.24
    dipropyl ether 76.9
    1,2-dichlorobenzene 291.66
    ethyl lactate 163.32
    propylene carbonate 843.75
    n-methylformamide 1291.84
    2-pentanol 258.4
    n-pentane 14.75
    1-propoxy-2-propanol 243.72
    1-methoxy-2-propyl acetate 260.39
    2-(2-methoxypropoxy) propanol 270.98
    mesitylene 76.86
    ε-caprolactone 967.6
    p-cymene 47.24
    epichlorohydrin 1351.42
    1,1,1-trichloroethane 462.43
    2-aminoethanol 681.68
    morpholine-4-carbaldehyde 1722.32
    sulfolane 1848.75
    2,2,4-trimethylpentane 13.32
    2-methyltetrahydrofuran 878.45
    n-hexyl acetate 226.12
    isooctane 7.83
    2-(2-butoxyethoxy)ethanol 327.08
    sec-butyl acetate 153.23
    tert-butyl acetate 285.63
    decalin 20.47
    glycerin 702.97
    diglyme 587.43
    acrylic acid 974.25
    isopropyl myristate 70.32
    n-butyric acid 924.6
    acetyl acetate 467.78
    di(2-ethylhexyl) phthalate 109.04
    ethyl propionate 233.72
    nitromethane 3215.13
    1,2-diethoxyethane 196.82
    benzonitrile 395.21
    trioctyl phosphate 64.85
    1-bromopropane 223.39
    gamma-valerolactone 1945.83
    n-decanol 53.24
    triethyl phosphate 94.74
    4-methyl-2-pentanol 119.85
    propionitrile 426.24
    vinylene carbonate 796.46
    1,1,2-trichlorotrifluoroethane 1154.62
    DMS 270.48
    cumene 66.8
    2-octanol 49.8
    2-hexanone 215.72
    octyl acetate 100.5
    limonene 70.96
    1,2-dimethoxyethane 828.28
    ethyl orthosilicate 86.2
    tributyl phosphate 96.86
    diacetone alcohol 420.15
    N,N-dimethylaniline 191.85
    acrylonitrile 642.53
    aniline 402.78
    1,3-propanediol 780.72
    bromobenzene 272.37
    dibromomethane 542.08
    1,1,2,2-tetrachloroethane 969.73
    2-methyl-cyclohexyl acetate 144.08
    tetrabutyl urea 130.98
    diisobutyl methanol 49.76
    2-phenylethanol 187.24
    styrene 112.26
    dioctyl adipate 141.3
    dimethyl sulfate 614.78
    ethyl butyrate 139.59
    methyl lactate 372.49
    butyl lactate 142.74
    diethyl carbonate 120.38
    propanediol butyl ether 266.37
    triethyl orthoformate 109.07
    p-tert-butyltoluene 45.3
    methyl 4-tert-butylbenzoate 225.66
    morpholine 1426.64
    tert-butylamine 339.69
    n-dodecanol 39.0
    dimethoxymethane 759.58
    ethylene carbonate 605.02
    cyrene 353.9
    2-ethoxyethyl acetate 221.17
    2-ethylhexyl acetate 128.6
    1,2,4-trichlorobenzene 396.19
    4-methylpyridine 869.94
    dibutyl ether 84.51
    2,6-dimethyl-4-heptanol 49.76
    DEF 733.46
    dimethyl isosorbide 438.67
    tetrachloroethylene 543.38
    eugenol 214.16
    triacetin 309.77
    span 80 228.97
    1,4-butanediol 278.59
    1,1-dichloroethane 602.8
    2-methyl-1-pentanol 247.27
    methyl formate 955.48
    2-methyl-1-butanol 366.78
    n-decane 6.68
    butyronitrile 410.53
    3,7-dimethyl-1-octanol 88.58
    1-chlorooctane 43.16
    1-chlorotetradecane 17.71
    n-nonane 5.97
    undecane 5.1
    tert-butylcyclohexane 18.37
    cyclooctane 7.59
    cyclopentanol 737.14
    tetrahydropyran 767.27
    tert-amyl methyl ether 250.07
    2,5,8-trioxanonane 416.73
    1-hexene 74.79
    2-isopropoxyethanol 321.38
    2,2,2-trifluoroethanol 799.52
    methyl butyrate 335.37

    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
Pineapple pulp Ananas comosus (L.) Merr., fam. Bromeliaceae 0.45%