Hexanoic acid, ester with 1,2,3-propanetriol

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  • Identifiers

    CAS number
    11139-91-6

    Molecular formula
    C9H20O5

    SMILES
    CCCCCC(=O)O.C(C(CO)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Cheesy 90.88%
    Fatty 78.1%
    Sour 76.8%
    Fruity 75.13%
    Sweaty 62.9%
    Dairy 62.18%
    Waxy 50.27%
    Milky 41.8%
    Creamy 41.21%
    Oily 39.9%

     

    Flavor
    Cheese 73.43%
    Sweat 64.57%
    Rancid 61.82%
    Sour 58.15%
    Fatty 56.36%
    Cheesy 44.76%
    Sweaty 42.54%
    Acidic 41.45%
    Oily 34.7%
    Animal 33.13%

     

    Odor impact est.
    Medium

  • Properties

    pKa est.
    7.83 (neutral)

    Molecular weight
    208.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    208°C

    Flash point

    • 96.38 ˚C est.

  • Synonyms

    • Hexanoic acid, ester with 1,2,3-propanetriol
    • 11139-91-6
    • EINECS 234-396-3
    • DTXSID50149635
    • RefChem:787416
    • DTXCID2072126
    • 234-396-3
    • 26402-23-3
    • Hexanoic acid, monoester with 1,2,3-propanetriol
    • NSC57384
    • SCHEMBL2778657
    • hexanoic acid;propane-1,2,3-triol
    • NSC-57384
    • Hexanoic acid--propane-1,2,3-triol (1/1)
    • 26402-23-3

  • Applications

    Chemical: Hexanoic acid, ester with 1,2,3-propanetriol (CAS 11139-91-6) is used mainly as an emollient and skin-conditioning agent in cosmetics and personal care formulations. It also functions as a plasticizer or processing aid in polymers and coatings to improve flexibility and processability, and can serve as a lipophilic solvent or carrier for conditioning actives within formulations. In industrial manufacturing it may act as an intermediate or additive in coatings, inks, and related products, and it is sometimes employed in household cleaning formulations to impart texture and lubricity without introducing harsh surfactants.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 564.02
    methanol 683.68
    isopropanol 356.95
    water 6.51
    ethyl acetate 161.95
    n-propanol 337.83
    acetone 372.88
    n-butanol 378.95
    acetonitrile 98.82
    DMF 851.5
    toluene 18.59
    isobutanol 244.48
    1,4-dioxane 414.38
    methyl acetate 120.84
    THF 759.83
    2-butanone 155.18
    n-pentanol 212.28
    sec-butanol 223.57
    n-hexane 19.02
    ethylene glycol 268.69
    NMP 676.5
    cyclohexane 18.88
    DMSO 1015.77
    n-butyl acetate 214.81
    n-octanol 143.02
    chloroform 120.09
    n-propyl acetate 103.87
    acetic acid 615.04
    dichloromethane 154.61
    cyclohexanone 368.15
    propylene glycol 310.64
    isopropyl acetate 132.45
    DMAc 347.47
    2-ethoxyethanol 287.89
    isopentanol 308.06
    n-heptane 19.94
    ethyl formate 172.76
    1,2-dichloroethane 120.27
    n-hexanol 297.26
    2-methoxyethanol 675.56
    isobutyl acetate 76.06
    tetrachloromethane 24.02
    n-pentyl acetate 126.18
    transcutol 923.68
    n-heptanol 142.8
    ethylbenzene 22.57
    MIBK 137.97
    2-propoxyethanol 450.59
    tert-butanol 429.1
    MTBE 133.05
    2-butoxyethanol 245.53
    propionic acid 316.71
    o-xylene 28.57
    formic acid 258.87
    diethyl ether 108.32
    m-xylene 32.26
    p-xylene 29.45
    chlorobenzene 52.95
    dimethyl carbonate 65.91
    n-octane 7.83
    formamide 275.8
    cyclopentanone 502.43
    2-pentanone 196.92
    anisole 82.3
    cyclopentyl methyl ether 216.84
    gamma-butyrolactone 601.95
    1-methoxy-2-propanol 536.71
    pyridine 144.19
    3-pentanone 89.01
    furfural 425.2
    n-dodecane 8.32
    diethylene glycol 395.58
    diisopropyl ether 43.75
    tert-amyl alcohol 272.07
    acetylacetone 262.73
    n-hexadecane 8.97
    acetophenone 94.44
    methyl propionate 134.79
    isopentyl acetate 196.52
    trichloroethylene 206.72
    n-nonanol 121.69
    cyclohexanol 256.24
    benzyl alcohol 100.44
    2-ethylhexanol 152.6
    isooctanol 106.12
    dipropyl ether 116.52
    1,2-dichlorobenzene 67.27
    ethyl lactate 95.26
    propylene carbonate 305.81
    n-methylformamide 348.67
    2-pentanol 201.96
    n-pentane 13.57
    1-propoxy-2-propanol 356.26
    1-methoxy-2-propyl acetate 223.34
    2-(2-methoxypropoxy) propanol 236.54
    mesitylene 30.77
    ε-caprolactone 342.31
    p-cymene 37.57
    epichlorohydrin 420.42
    1,1,1-trichloroethane 74.41
    2-aminoethanol 416.2
    morpholine-4-carbaldehyde 566.8
    sulfolane 855.67
    2,2,4-trimethylpentane 11.49
    2-methyltetrahydrofuran 383.75
    n-hexyl acetate 201.8
    isooctane 11.51
    2-(2-butoxyethoxy)ethanol 373.29
    sec-butyl acetate 71.2
    tert-butyl acetate 164.6
    decalin 14.78
    glycerin 410.1
    diglyme 492.2
    acrylic acid 265.19
    isopropyl myristate 81.14
    n-butyric acid 473.37
    acetyl acetate 121.32
    di(2-ethylhexyl) phthalate 100.59
    ethyl propionate 93.18
    nitromethane 533.76
    1,2-diethoxyethane 182.41
    benzonitrile 109.74
    trioctyl phosphate 89.25
    1-bromopropane 55.46
    gamma-valerolactone 675.85
    n-decanol 91.65
    triethyl phosphate 70.06
    4-methyl-2-pentanol 131.91
    propionitrile 98.26
    vinylene carbonate 233.2
    1,1,2-trichlorotrifluoroethane 325.25
    DMS 116.49
    cumene 27.16
    2-octanol 90.74
    2-hexanone 116.23
    octyl acetate 114.79
    limonene 66.24
    1,2-dimethoxyethane 389.84
    ethyl orthosilicate 68.26
    tributyl phosphate 99.58
    diacetone alcohol 312.92
    N,N-dimethylaniline 72.8
    acrylonitrile 134.76
    aniline 79.94
    1,3-propanediol 513.83
    bromobenzene 40.51
    dibromomethane 88.4
    1,1,2,2-tetrachloroethane 179.88
    2-methyl-cyclohexyl acetate 125.3
    tetrabutyl urea 133.76
    diisobutyl methanol 96.44
    2-phenylethanol 140.03
    styrene 24.4
    dioctyl adipate 135.94
    dimethyl sulfate 141.13
    ethyl butyrate 135.68
    methyl lactate 164.12
    butyl lactate 154.9
    diethyl carbonate 83.64
    propanediol butyl ether 318.31
    triethyl orthoformate 101.92
    p-tert-butyltoluene 40.96
    methyl 4-tert-butylbenzoate 168.55
    morpholine 530.53
    tert-butylamine 220.04
    n-dodecanol 70.16
    dimethoxymethane 298.3
    ethylene carbonate 199.45
    cyrene 195.52
    2-ethoxyethyl acetate 158.49
    2-ethylhexyl acetate 137.26
    1,2,4-trichlorobenzene 86.02
    4-methylpyridine 136.54
    dibutyl ether 100.28
    2,6-dimethyl-4-heptanol 96.44
    DEF 259.06
    dimethyl isosorbide 362.12
    tetrachloroethylene 124.0
    eugenol 176.69
    triacetin 165.95
    span 80 288.99
    1,4-butanediol 190.18
    1,1-dichloroethane 83.11
    2-methyl-1-pentanol 180.6
    methyl formate 225.25
    2-methyl-1-butanol 237.55
    n-decane 11.69
    butyronitrile 156.42
    3,7-dimethyl-1-octanol 130.22
    1-chlorooctane 48.72
    1-chlorotetradecane 22.68
    n-nonane 10.91
    undecane 9.64
    tert-butylcyclohexane 16.34
    cyclooctane 7.06
    cyclopentanol 363.73
    tetrahydropyran 307.0
    tert-amyl methyl ether 106.0
    2,5,8-trioxanonane 385.08
    1-hexene 53.68
    2-isopropoxyethanol 185.78
    2,2,2-trifluoroethanol 149.74
    methyl butyrate 143.87

    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