Methyl 5-acetoxyhexanoate

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  • Identifiers

    CAS number
    35234-22-1

    Molecular formula
    C9H16O4

    SMILES
    CC(CCCC(=O)OC)OC(=O)C

    Retention indicies (RI)

    • Carbowax: 1697.0

  • Odor profile

    Fruity 93.76%
    Apple 42.25%
    Sweet 41.85%
    Winey 41.01%
    Tropical 36.41%
    Ethereal 36.3%
    Pineapple 33.88%
    Fresh 33.84%
    Green 32.53%
    Grape 32.13%

    Scent© AI

  • Properties

    XLogP3-AA
    1.1

    Molecular weight
    188.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    224°C

    Flash point est.
    94.76 ˚C

    Solubility expt.

    • Soluble in non-polar solvents; insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Methyl 5-acetoxyhexanoate
    • 35234-22-1
    • methyl 5-acetyloxyhexanoate
    • (+/-)-Methyl 5-acetoxyhexanoate
    • FEMA no. 4055
    • 9EO0I65AAO
    • Methyl hexanoate, 5-acetoxy
    • (+/-)-Methyl 5-acetoxyhexanoate [FHFI]
    • UNII-9EO0I65AAO
    • Hexanoic acid, 5-(acetyloxy)-, methyl ester
    • delta-Acetoxycaproic acid methyl ester
    • methyl 5-(acetyloxy)hexanoate
    • methyl-5-acetoxyhexanoate
    • .DELTA.-ACETOXYCAPROIC ACID METHYL ESTER
    • METHYL5-ACETOXYHEXANOATE
    • SCHEMBL18339136
    • DTXSID00956674
    • CHEBI:165636
    • XZGQJRXRXRYNRI-UHFFFAOYSA-N
    • LMFA07010697
    • NS00126806
    • Q27272450

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 800.1
    methanol 1376.69
    isopropanol 622.89
    water 43.31
    ethyl acetate 477.9
    n-propanol 486.94
    acetone 1152.26
    n-butanol 347.46
    acetonitrile 762.8
    DMF 2180.57
    toluene 138.61
    isobutanol 333.29
    1,4-dioxane 742.04
    methyl acetate 523.87
    THF 1048.99
    2-butanone 504.31
    n-pentanol 241.68
    sec-butanol 385.06
    n-hexane 14.92
    ethylene glycol 256.77
    NMP 1864.56
    cyclohexane 13.53
    DMSO 1737.54
    n-butyl acetate 131.93
    n-octanol 85.47
    chloroform 702.93
    n-propyl acetate 183.81
    acetic acid 2098.09
    dichloromethane 848.19
    cyclohexanone 714.8
    propylene glycol 317.31
    isopropyl acetate 264.6
    DMAc 1601.06
    2-ethoxyethanol 601.24
    isopentanol 274.21
    n-heptane 5.32
    ethyl formate 371.98
    1,2-dichloroethane 447.66
    n-hexanol 111.67
    2-methoxyethanol 1255.87
    isobutyl acetate 110.16
    tetrachloromethane 51.15
    n-pentyl acetate 98.67
    transcutol 1124.32
    n-heptanol 51.28
    ethylbenzene 74.56
    MIBK 213.46
    2-propoxyethanol 351.65
    tert-butanol 736.33
    MTBE 326.4
    2-butoxyethanol 145.58
    propionic acid 700.0
    o-xylene 118.66
    formic acid 1163.95
    diethyl ether 271.53
    m-xylene 115.31
    p-xylene 113.69
    chlorobenzene 222.17
    dimethyl carbonate 217.72
    n-octane 3.81
    formamide 1290.16
    cyclopentanone 892.81
    2-pentanone 401.32
    anisole 230.9
    cyclopentyl methyl ether 418.82
    gamma-butyrolactone 1340.69
    1-methoxy-2-propanol 792.36
    pyridine 501.89
    3-pentanone 252.77
    furfural 1092.03
    n-dodecane 4.86
    diethylene glycol 366.1
    diisopropyl ether 59.11
    tert-amyl alcohol 455.4
    acetylacetone 614.22
    n-hexadecane 5.56
    acetophenone 262.51
    methyl propionate 419.69
    isopentyl acetate 124.46
    trichloroethylene 873.61
    n-nonanol 74.22
    cyclohexanol 351.86
    benzyl alcohol 269.6
    2-ethylhexanol 59.78
    isooctanol 44.35
    dipropyl ether 68.28
    1,2-dichlorobenzene 212.25
    ethyl lactate 129.6
    propylene carbonate 561.39
    n-methylformamide 1093.63
    2-pentanol 215.02
    n-pentane 12.38
    1-propoxy-2-propanol 194.45
    1-methoxy-2-propyl acetate 202.97
    2-(2-methoxypropoxy) propanol 241.79
    mesitylene 62.92
    ε-caprolactone 653.18
    p-cymene 37.49
    epichlorohydrin 1061.86
    1,1,1-trichloroethane 309.49
    2-aminoethanol 461.15
    morpholine-4-carbaldehyde 1406.35
    sulfolane 1385.56
    2,2,4-trimethylpentane 11.6
    2-methyltetrahydrofuran 634.53
    n-hexyl acetate 188.8
    isooctane 6.67
    2-(2-butoxyethoxy)ethanol 300.7
    sec-butyl acetate 131.75
    tert-butyl acetate 273.99
    decalin 14.89
    glycerin 521.56
    diglyme 509.49
    acrylic acid 696.25
    isopropyl myristate 63.27
    n-butyric acid 663.59
    acetyl acetate 356.53
    di(2-ethylhexyl) phthalate 80.74
    ethyl propionate 201.26
    nitromethane 2801.56
    1,2-diethoxyethane 207.52
    benzonitrile 306.95
    trioctyl phosphate 50.09
    1-bromopropane 183.26
    gamma-valerolactone 1432.85
    n-decanol 51.52
    triethyl phosphate 75.78
    4-methyl-2-pentanol 108.58
    propionitrile 364.72
    vinylene carbonate 540.19
    1,1,2-trichlorotrifluoroethane 763.0
    DMS 227.37
    cumene 57.54
    2-octanol 46.67
    2-hexanone 195.24
    octyl acetate 85.73
    limonene 52.16
    1,2-dimethoxyethane 750.17
    ethyl orthosilicate 71.05
    tributyl phosphate 74.82
    diacetone alcohol 390.53
    N,N-dimethylaniline 173.95
    acrylonitrile 556.71
    aniline 320.29
    1,3-propanediol 611.85
    bromobenzene 191.71
    dibromomethane 410.59
    1,1,2,2-tetrachloroethane 614.37
    2-methyl-cyclohexyl acetate 107.33
    tetrabutyl urea 104.43
    diisobutyl methanol 41.15
    2-phenylethanol 139.45
    styrene 95.57
    dioctyl adipate 115.92
    dimethyl sulfate 479.19
    ethyl butyrate 112.06
    methyl lactate 268.76
    butyl lactate 112.02
    diethyl carbonate 92.33
    propanediol butyl ether 226.68
    triethyl orthoformate 88.28
    p-tert-butyltoluene 36.2
    methyl 4-tert-butylbenzoate 185.41
    morpholine 994.84
    tert-butylamine 312.83
    n-dodecanol 38.11
    dimethoxymethane 703.22
    ethylene carbonate 391.41
    cyrene 280.5
    2-ethoxyethyl acetate 185.23
    2-ethylhexyl acetate 93.9
    1,2,4-trichlorobenzene 270.87
    4-methylpyridine 668.25
    dibutyl ether 90.24
    2,6-dimethyl-4-heptanol 41.15
    DEF 572.96
    dimethyl isosorbide 376.31
    tetrachloroethylene 327.58
    eugenol 178.17
    triacetin 272.41
    span 80 192.21
    1,4-butanediol 218.47
    1,1-dichloroethane 428.12
    2-methyl-1-pentanol 189.5
    methyl formate 773.67
    2-methyl-1-butanol 260.87
    n-decane 8.01
    butyronitrile 332.9
    3,7-dimethyl-1-octanol 77.78
    1-chlorooctane 42.74
    1-chlorotetradecane 18.03
    n-nonane 7.25
    undecane 6.0
    tert-butylcyclohexane 14.93
    cyclooctane 5.09
    cyclopentanol 451.71
    tetrahydropyran 497.84
    tert-amyl methyl ether 245.44
    2,5,8-trioxanonane 377.24
    1-hexene 64.29
    2-isopropoxyethanol 307.68
    2,2,2-trifluoroethanol 612.95
    methyl butyrate 274.49

    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 1.06%