Propanoic acid, 2-methyl-, 3-hydroxynonyl ester

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  • Identifiers

    CAS number
    68227-52-1

    Molecular formula
    C13H26O3

    SMILES
    CCCCCCC(CCOC(=O)C(C)C)O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 72.66%
    Oily 65.63%
    Sweet 53.02%
    Green 47.56%
    Floral 45.02%
    Fatty 42.62%
    Winey 41.75%
    Herbal 40.93%
    Fresh 37.6%
    Waxy 37.58%

     

    Flavor
    Fruity 80.39%
    Green 62.42%
    Tropical 48.6%
    Waxy 45.99%
    Floral 45.16%
    Oily 43.31%
    Sweet 41.57%
    Apple 32.58%
    Mushroom 32.18%
    Pear 31.2%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.93 (neutral)

    Molecular weight
    230.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    289°C

    Flash point

    • 129.7 ˚C est.

  • Synonyms

    • 1,3-Nonanediol, 1-isobutyrate
    • 68227-52-1
    • EINECS 269-364-8
    • Propanoic acid, 2-methyl-, 3-hydroxynonyl ester
    • DTXSID40887291
    • RefChem:869301
    • DTXCID501026595
    • 3-Hydroxynonyl isobutyrate
    • 3-hydroxynonyl 2-methylpropanoate
    • BKLLEFBQDROZNE-UHFFFAOYSA-N
    • NS00061077
    • 68227-52-1

  • Applications

    Propanoic acid, 2-methyl-, 3-hydroxynonyl ester (CAS 68227-52-1) is commonly used as a fragrance ingredient and an intermediate in fragrance chemistry within the perfumery and personal care industries. It serves as a scent component and a balancing ingredient in fragrance formulations and cosmetics, and may function as a solvent or carrier for fragrance systems. As part of a class of long-chain esters with fruity notes, it can act as a fixative to extend fragrance longevity in blends, and it may be employed as an intermediate in the synthesis of more complex aroma compounds. It can also appear in household cleaning products as a fragrance additive, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4839.8
    methanol 6319.09
    isopropanol 4118.27
    water 0.62
    ethyl acetate 4707.94
    n-propanol 3515.97
    acetone 7530.19
    n-butanol 3007.95
    acetonitrile 3362.87
    DMF 5131.63
    toluene 1009.66
    isobutanol 2818.03
    1,4-dioxane 3554.53
    methyl acetate 2829.78
    THF 5592.09
    2-butanone 4160.42
    n-pentanol 2030.37
    sec-butanol 3121.67
    n-hexane 410.86
    ethylene glycol 316.58
    NMP 3638.18
    cyclohexane 479.24
    DMSO 7165.04
    n-butyl acetate 2971.53
    n-octanol 686.33
    chloroform 4962.96
    n-propyl acetate 3118.13
    acetic acid 3741.96
    dichloromethane 4585.37
    cyclohexanone 5311.46
    propylene glycol 705.42
    isopropyl acetate 3283.67
    DMAc 3444.37
    2-ethoxyethanol 2778.88
    isopentanol 3038.85
    n-heptane 100.78
    ethyl formate 2126.96
    1,2-dichloroethane 3762.22
    n-hexanol 1530.41
    2-methoxyethanol 4018.03
    isobutyl acetate 1766.51
    tetrachloromethane 886.92
    n-pentyl acetate 1815.46
    transcutol 8010.91
    n-heptanol 689.05
    ethylbenzene 612.72
    MIBK 2421.28
    2-propoxyethanol 2318.84
    tert-butanol 4976.91
    MTBE 4908.16
    2-butoxyethanol 1470.34
    propionic acid 2359.08
    o-xylene 691.33
    formic acid 1005.01
    diethyl ether 3953.62
    m-xylene 724.01
    p-xylene 856.42
    chlorobenzene 1514.08
    dimethyl carbonate 748.6
    n-octane 45.27
    formamide 1668.92
    cyclopentanone 4950.96
    2-pentanone 4137.21
    anisole 1173.18
    cyclopentyl methyl ether 3125.41
    gamma-butyrolactone 4885.73
    1-methoxy-2-propanol 3278.02
    pyridine 2729.19
    3-pentanone 2249.6
    furfural 3256.49
    n-dodecane 29.27
    diethylene glycol 1291.37
    diisopropyl ether 1065.33
    tert-amyl alcohol 3934.0
    acetylacetone 3772.6
    n-hexadecane 35.62
    acetophenone 1332.98
    methyl propionate 2531.38
    isopentyl acetate 2601.31
    trichloroethylene 6297.04
    n-nonanol 562.87
    cyclohexanol 2799.87
    benzyl alcohol 1046.74
    2-ethylhexanol 961.85
    isooctanol 623.48
    dipropyl ether 1151.83
    1,2-dichlorobenzene 1453.54
    ethyl lactate 787.64
    propylene carbonate 2526.14
    n-methylformamide 2591.02
    2-pentanol 2408.5
    n-pentane 252.64
    1-propoxy-2-propanol 1924.36
    1-methoxy-2-propyl acetate 2030.69
    2-(2-methoxypropoxy) propanol 1127.26
    mesitylene 474.83
    ε-caprolactone 4227.2
    p-cymene 341.74
    epichlorohydrin 4971.08
    1,1,1-trichloroethane 3599.74
    2-aminoethanol 1077.92
    morpholine-4-carbaldehyde 3291.2
    sulfolane 5237.41
    2,2,4-trimethylpentane 171.02
    2-methyltetrahydrofuran 4793.73
    n-hexyl acetate 1963.8
    isooctane 122.51
    2-(2-butoxyethoxy)ethanol 1776.21
    sec-butyl acetate 2066.09
    tert-butyl acetate 3011.07
    decalin 224.65
    glycerin 840.08
    diglyme 3396.42
    acrylic acid 1599.73
    isopropyl myristate 513.58
    n-butyric acid 4442.34
    acetyl acetate 2247.02
    di(2-ethylhexyl) phthalate 478.58
    ethyl propionate 2123.17
    nitromethane 6416.46
    1,2-diethoxyethane 2451.15
    benzonitrile 1556.33
    trioctyl phosphate 360.62
    1-bromopropane 2272.44
    gamma-valerolactone 5605.35
    n-decanol 356.94
    triethyl phosphate 537.43
    4-methyl-2-pentanol 1213.25
    propionitrile 2314.81
    vinylene carbonate 2010.94
    1,1,2-trichlorotrifluoroethane 3253.99
    DMS 1234.71
    cumene 421.8
    2-octanol 536.45
    2-hexanone 2695.83
    octyl acetate 655.26
    limonene 650.25
    1,2-dimethoxyethane 4267.81
    ethyl orthosilicate 577.78
    tributyl phosphate 544.27
    diacetone alcohol 2573.17
    N,N-dimethylaniline 794.04
    acrylonitrile 2246.76
    aniline 1403.2
    1,3-propanediol 1928.23
    bromobenzene 1577.41
    dibromomethane 3140.71
    1,1,2,2-tetrachloroethane 5488.42
    2-methyl-cyclohexyl acetate 1099.82
    tetrabutyl urea 613.69
    diisobutyl methanol 537.48
    2-phenylethanol 935.89
    styrene 807.15
    dioctyl adipate 802.42
    dimethyl sulfate 1323.98
    ethyl butyrate 1662.6
    methyl lactate 926.75
    butyl lactate 1241.97
    diethyl carbonate 897.33
    propanediol butyl ether 1460.26
    triethyl orthoformate 966.45
    p-tert-butyltoluene 320.5
    methyl 4-tert-butylbenzoate 972.74
    morpholine 5205.27
    tert-butylamine 2889.7
    n-dodecanol 244.06
    dimethoxymethane 2503.79
    ethylene carbonate 2015.71
    cyrene 947.39
    2-ethoxyethyl acetate 2044.0
    2-ethylhexyl acetate 1892.35
    1,2,4-trichlorobenzene 1641.64
    4-methylpyridine 3036.61
    dibutyl ether 1178.52
    2,6-dimethyl-4-heptanol 537.48
    DEF 3895.73
    dimethyl isosorbide 1717.84
    tetrachloroethylene 3500.61
    eugenol 899.46
    triacetin 1498.18
    span 80 1067.2
    1,4-butanediol 822.05
    1,1-dichloroethane 3962.98
    2-methyl-1-pentanol 1894.98
    methyl formate 1686.15
    2-methyl-1-butanol 2630.0
    n-decane 65.56
    butyronitrile 3004.92
    3,7-dimethyl-1-octanol 784.99
    1-chlorooctane 460.8
    1-chlorotetradecane 124.23
    n-nonane 67.76
    undecane 40.55
    tert-butylcyclohexane 201.81
    cyclooctane 117.58
    cyclopentanol 2611.38
    tetrahydropyran 4875.88
    tert-amyl methyl ether 2770.66
    2,5,8-trioxanonane 1758.79
    1-hexene 1541.94
    2-isopropoxyethanol 1983.12
    2,2,2-trifluoroethanol 1049.41
    methyl butyrate 3250.4

    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