Propanoic acid, 2-(1,1-dimethylpropoxy)-, propyl ester, (2S)-

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  • Identifiers

    CAS number
    319002-92-1

    Molecular formula
    C11H22O3

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

  • Odor profile

    Fragrance
    Floral 65.97%
    Fruity 58.45%
    Rose 38.5%
    Herbal 31.1%
    Woody 28.96%
    Sweet 28.43%
    Fresh 26.99%
    Musk 26.33%
    Mint 25.01%
    Natural 23.19%

     

    Flavor
    Fruity 76.11%
    Green 67.33%
    Sweet 52.32%
    Tropical 46.45%
    Apple 40.41%
    Pineapple 36.77%
    Berry 32.01%
    Herbal 31.89%
    Banana 31.09%
    Waxy 30.8%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.29 (weak base)

    Molecular weight
    202.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    211°C

    Flash point

    • 76.79 ˚C est.

  • Synonyms

    • 319002-92-1
    • Propanoic acid, 2-(1,1-dimethylpropoxy)-, propyl ester, (2S)-
    • DTXSID30889168
    • propyl (2S)-2-(2-methylbutan-2-yloxy)propanoate
    • SCHEMBL668281
    • KPUAQAYQMYWKBV-VIFPVBQESA-N
    • DTXCID901028436
    • NS00019563
    • Propyl (2S)-2-(1,1-dimethylpropoxy)propanoate
    • Propanoic acid,2-(1,1-dimethylpropoxy)-,propyl ester,(2S)-
    • 620-563-1
    • Sclareolate

  • Applications

    Chemical name: Propanoic acid, 2-(1,1-dimethylpropoxy)-, propyl ester, (2S)-; CAS 319002-92-1. The compound is a chiral ester used primarily as an intermediate in organic synthesis. In industry, it can serve as a solvent and processing aid in coatings, inks, and cleaning formulations, as well as a plasticizer or co-plasticizer in certain polymer systems. The compound may also function as a fragrance/odorant precursor or ingredient in perfumery and cosmetics, leveraging its ester functionality and bulky alkoxy group. It is commonly encountered as a building block for more complex esters in pharmaceutical and agrochemical development, supporting the preparation of chiral intermediates. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2246.17
    methanol 2830.89
    isopropanol 1851.56
    water 5.56
    ethyl acetate 1441.58
    n-propanol 1745.34
    acetone 1348.93
    n-butanol 1739.68
    acetonitrile 1109.64
    DMF 1474.92
    toluene 924.26
    isobutanol 1497.56
    1,4-dioxane 2356.57
    methyl acetate 1129.54
    THF 2079.89
    2-butanone 1232.18
    n-pentanol 1220.21
    sec-butanol 1807.04
    n-hexane 448.96
    ethylene glycol 373.16
    NMP 1333.71
    cyclohexane 834.06
    DMSO 1233.66
    n-butyl acetate 1484.76
    n-octanol 765.71
    chloroform 3737.01
    n-propyl acetate 827.95
    acetic acid 1772.84
    dichloromethane 2859.49
    cyclohexanone 2008.65
    propylene glycol 499.64
    isopropyl acetate 1025.77
    DMAc 1545.46
    2-ethoxyethanol 1328.17
    isopentanol 1549.34
    n-heptane 269.66
    ethyl formate 1027.96
    1,2-dichloroethane 1676.27
    n-hexanol 1560.3
    2-methoxyethanol 1842.09
    isobutyl acetate 616.6
    tetrachloromethane 888.85
    n-pentyl acetate 911.58
    transcutol 2306.76
    n-heptanol 709.1
    ethylbenzene 649.32
    MIBK 745.27
    2-propoxyethanol 1671.69
    tert-butanol 2242.5
    MTBE 2202.02
    2-butoxyethanol 930.96
    propionic acid 1022.3
    o-xylene 687.03
    formic acid 685.91
    diethyl ether 1657.04
    m-xylene 649.61
    p-xylene 899.78
    chlorobenzene 1004.44
    dimethyl carbonate 337.47
    n-octane 136.03
    formamide 607.3
    cyclopentanone 1389.75
    2-pentanone 1090.74
    anisole 829.4
    cyclopentyl methyl ether 1283.1
    gamma-butyrolactone 1526.37
    1-methoxy-2-propanol 1259.14
    pyridine 1467.21
    3-pentanone 821.49
    furfural 1341.89
    n-dodecane 97.74
    diethylene glycol 1006.09
    diisopropyl ether 555.53
    tert-amyl alcohol 2243.06
    acetylacetone 1044.11
    n-hexadecane 110.52
    acetophenone 760.12
    methyl propionate 858.33
    isopentyl acetate 1343.16
    trichloroethylene 2799.82
    n-nonanol 636.02
    cyclohexanol 1837.22
    benzyl alcohol 765.39
    2-ethylhexanol 950.98
    isooctanol 534.21
    dipropyl ether 793.34
    1,2-dichlorobenzene 925.46
    ethyl lactate 362.91
    propylene carbonate 1066.64
    n-methylformamide 840.03
    2-pentanol 1291.65
    n-pentane 361.27
    1-propoxy-2-propanol 1168.05
    1-methoxy-2-propyl acetate 922.07
    2-(2-methoxypropoxy) propanol 736.6
    mesitylene 450.94
    ε-caprolactone 1970.88
    p-cymene 442.46
    epichlorohydrin 1831.39
    1,1,1-trichloroethane 2055.71
    2-aminoethanol 726.94
    morpholine-4-carbaldehyde 1580.09
    sulfolane 1416.81
    2,2,4-trimethylpentane 237.75
    2-methyltetrahydrofuran 2061.52
    n-hexyl acetate 1283.67
    isooctane 145.58
    2-(2-butoxyethoxy)ethanol 966.42
    sec-butyl acetate 688.58
    tert-butyl acetate 924.42
    decalin 343.34
    glycerin 556.36
    diglyme 1587.89
    acrylic acid 703.75
    isopropyl myristate 427.91
    n-butyric acid 1780.03
    acetyl acetate 912.21
    di(2-ethylhexyl) phthalate 384.55
    ethyl propionate 698.15
    nitromethane 1561.97
    1,2-diethoxyethane 1185.88
    benzonitrile 989.63
    trioctyl phosphate 307.94
    1-bromopropane 1428.92
    gamma-valerolactone 1998.86
    n-decanol 430.61
    triethyl phosphate 391.72
    4-methyl-2-pentanol 690.27
    propionitrile 1055.44
    vinylene carbonate 1011.79
    1,1,2-trichlorotrifluoroethane 1323.17
    DMS 680.64
    cumene 448.34
    2-octanol 556.06
    2-hexanone 841.21
    octyl acetate 552.8
    limonene 703.7
    1,2-dimethoxyethane 2057.04
    ethyl orthosilicate 422.16
    tributyl phosphate 382.56
    diacetone alcohol 871.38
    N,N-dimethylaniline 627.61
    acrylonitrile 946.54
    aniline 828.33
    1,3-propanediol 1205.93
    bromobenzene 1118.48
    dibromomethane 2115.22
    1,1,2,2-tetrachloroethane 2693.5
    2-methyl-cyclohexyl acetate 693.44
    tetrabutyl urea 429.53
    diisobutyl methanol 483.37
    2-phenylethanol 830.74
    styrene 689.75
    dioctyl adipate 561.12
    dimethyl sulfate 473.92
    ethyl butyrate 807.21
    methyl lactate 385.21
    butyl lactate 573.75
    diethyl carbonate 541.18
    propanediol butyl ether 741.5
    triethyl orthoformate 606.57
    p-tert-butyltoluene 422.92
    methyl 4-tert-butylbenzoate 652.61
    morpholine 2587.82
    tert-butylamine 1702.57
    n-dodecanol 325.72
    dimethoxymethane 1003.18
    ethylene carbonate 991.98
    cyrene 555.86
    2-ethoxyethyl acetate 898.93
    2-ethylhexyl acetate 1152.34
    1,2,4-trichlorobenzene 1046.33
    4-methylpyridine 1762.49
    dibutyl ether 835.98
    2,6-dimethyl-4-heptanol 483.37
    DEF 1289.22
    dimethyl isosorbide 1014.32
    tetrachloroethylene 1913.08
    eugenol 611.13
    triacetin 763.23
    span 80 700.86
    1,4-butanediol 590.84
    1,1-dichloroethane 2045.71
    2-methyl-1-pentanol 1165.04
    methyl formate 698.99
    2-methyl-1-butanol 1473.98
    n-decane 174.34
    butyronitrile 1411.14
    3,7-dimethyl-1-octanol 700.6
    1-chlorooctane 540.84
    1-chlorotetradecane 213.51
    n-nonane 185.62
    undecane 123.42
    tert-butylcyclohexane 297.82
    cyclooctane 240.59
    cyclopentanol 1444.99
    tetrahydropyran 2584.46
    tert-amyl methyl ether 1528.79
    2,5,8-trioxanonane 1044.23
    1-hexene 1013.22
    2-isopropoxyethanol 958.38
    2,2,2-trifluoroethanol 514.0
    methyl butyrate 1080.2

    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