1,3-Octanediol, monopropanoate

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  • Identifiers

    CAS number
    53554-42-0

    Molecular formula
    C11H22O3

    SMILES
    CCCCCC(CCOC(=O)CC)O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 80.08%
    Sweet 65.5%
    Oily 59.05%
    Green 53.53%
    Fresh 46.08%
    Winey 45.75%
    Floral 44.94%
    Tropical 39.42%
    Fatty 39.32%
    Waxy 38.69%

     

    Flavor
    Fruity 79.33%
    Green 59.38%
    Sweet 50.18%
    Tropical 48.37%
    Waxy 41.72%
    Pineapple 41.42%
    Floral 41.07%
    Oily 39.16%
    Fresh 35.33%
    Herbal 35.27%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    8.18 (weak base)

    Molecular weight
    202.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    266°C

    Flash point

    • 118.47 ˚C est.

  • Synonyms

    • 1,3-Octanediol, monopropanoate
    • 53554-42-0
    • RefChem:1052965
    • 1,3-Octanediol monopropionate
    • 3-hydroxyoctyl propanoate
    • SCHEMBL11853122
    • DTXSID80968316
    • 1,3-OCTANEDIOL-1-MONOPROPIONATE
    • DB-250064
    • 53554-42-0

  • Applications

    1,3-Octanediol, monopropanoate (CAS 53554-42-0) is used as a plasticizer for polymers and resins; as a processing solvent or co-solvent in coatings, inks, and adhesives; as an intermediate in the synthesis of specialty polyesters and other polymers; as an emollient and solvent in cosmetics and personal care formulations; and as a carrier or solvent in cleaning formulations and household products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5301.43
    methanol 8774.07
    isopropanol 3597.22
    water 1.36
    ethyl acetate 2748.93
    n-propanol 3021.59
    acetone 5803.29
    n-butanol 2387.01
    acetonitrile 2655.1
    DMF 3892.42
    toluene 439.97
    isobutanol 2007.63
    1,4-dioxane 2912.08
    methyl acetate 1668.03
    THF 4453.7
    2-butanone 2386.82
    n-pentanol 1515.95
    sec-butanol 2100.44
    n-hexane 131.41
    ethylene glycol 488.52
    NMP 2488.98
    cyclohexane 185.64
    DMSO 6919.19
    n-butyl acetate 1485.99
    n-octanol 388.55
    chloroform 2735.45
    n-propyl acetate 1574.0
    acetic acid 3904.19
    dichloromethane 2803.81
    cyclohexanone 3133.36
    propylene glycol 821.81
    isopropyl acetate 1590.38
    DMAc 2275.52
    2-ethoxyethanol 2005.22
    isopentanol 1896.36
    n-heptane 43.99
    ethyl formate 1419.42
    1,2-dichloroethane 2018.27
    n-hexanol 1031.3
    2-methoxyethanol 3682.77
    isobutyl acetate 849.16
    tetrachloromethane 339.17
    n-pentyl acetate 807.68
    transcutol 5580.01
    n-heptanol 357.23
    ethylbenzene 258.96
    MIBK 1192.18
    2-propoxyethanol 1596.78
    tert-butanol 3337.68
    MTBE 2037.4
    2-butoxyethanol 814.27
    propionic acid 1926.29
    o-xylene 303.95
    formic acid 1192.58
    diethyl ether 2207.11
    m-xylene 328.64
    p-xylene 372.24
    chlorobenzene 789.81
    dimethyl carbonate 398.01
    n-octane 19.09
    formamide 1681.55
    cyclopentanone 3211.57
    2-pentanone 2356.2
    anisole 652.58
    cyclopentyl methyl ether 1759.81
    gamma-butyrolactone 3245.88
    1-methoxy-2-propanol 2412.88
    pyridine 1930.24
    3-pentanone 1121.86
    furfural 2098.17
    n-dodecane 15.76
    diethylene glycol 1147.81
    diisopropyl ether 435.83
    tert-amyl alcohol 2115.59
    acetylacetone 2354.01
    n-hexadecane 18.68
    acetophenone 687.06
    methyl propionate 1387.61
    isopentyl acetate 1210.03
    trichloroethylene 3366.74
    n-nonanol 313.64
    cyclohexanol 1760.58
    benzyl alcohol 675.06
    2-ethylhexanol 528.03
    isooctanol 299.84
    dipropyl ether 586.36
    1,2-dichlorobenzene 679.19
    ethyl lactate 473.58
    propylene carbonate 1536.05
    n-methylformamide 2166.68
    2-pentanol 1452.86
    n-pentane 90.86
    1-propoxy-2-propanol 1185.97
    1-methoxy-2-propyl acetate 1111.34
    2-(2-methoxypropoxy) propanol 709.5
    mesitylene 213.29
    ε-caprolactone 2465.41
    p-cymene 152.17
    epichlorohydrin 3127.99
    1,1,1-trichloroethane 1499.61
    2-aminoethanol 1338.99
    morpholine-4-carbaldehyde 2409.93
    sulfolane 3427.04
    2,2,4-trimethylpentane 57.66
    2-methyltetrahydrofuran 2976.48
    n-hexyl acetate 1003.31
    isooctane 44.78
    2-(2-butoxyethoxy)ethanol 1164.36
    sec-butyl acetate 893.64
    tert-butyl acetate 1402.26
    decalin 87.41
    glycerin 940.84
    diglyme 2144.26
    acrylic acid 1370.98
    isopropyl myristate 269.35
    n-butyric acid 3168.83
    acetyl acetate 1324.68
    di(2-ethylhexyl) phthalate 275.14
    ethyl propionate 1032.63
    nitromethane 5210.86
    1,2-diethoxyethane 1414.43
    benzonitrile 930.81
    trioctyl phosphate 197.53
    1-bromopropane 1105.49
    gamma-valerolactone 3695.88
    n-decanol 204.79
    triethyl phosphate 291.97
    4-methyl-2-pentanol 613.22
    propionitrile 1506.3
    vinylene carbonate 1281.09
    1,1,2-trichlorotrifluoroethane 2046.39
    DMS 635.49
    cumene 177.72
    2-octanol 267.95
    2-hexanone 1488.3
    octyl acetate 347.56
    limonene 282.89
    1,2-dimethoxyethane 3012.65
    ethyl orthosilicate 298.68
    tributyl phosphate 301.38
    diacetone alcohol 1441.77
    N,N-dimethylaniline 402.04
    acrylonitrile 1611.07
    aniline 885.18
    1,3-propanediol 1994.92
    bromobenzene 797.26
    dibromomethane 1807.6
    1,1,2,2-tetrachloroethane 2718.26
    2-methyl-cyclohexyl acetate 544.45
    tetrabutyl urea 357.53
    diisobutyl methanol 262.07
    2-phenylethanol 562.51
    styrene 386.11
    dioctyl adipate 460.34
    dimethyl sulfate 727.56
    ethyl butyrate 817.86
    methyl lactate 626.73
    butyl lactate 658.58
    diethyl carbonate 467.11
    propanediol butyl ether 934.21
    triethyl orthoformate 496.95
    p-tert-butyltoluene 148.02
    methyl 4-tert-butylbenzoate 524.48
    morpholine 4237.36
    tert-butylamine 1615.33
    n-dodecanol 142.86
    dimethoxymethane 1787.07
    ethylene carbonate 1256.11
    cyrene 619.29
    2-ethoxyethyl acetate 1037.78
    2-ethylhexyl acetate 814.7
    1,2,4-trichlorobenzene 801.03
    4-methylpyridine 1902.82
    dibutyl ether 599.62
    2,6-dimethyl-4-heptanol 262.07
    DEF 2111.49
    dimethyl isosorbide 1074.03
    tetrachloroethylene 1796.89
    eugenol 522.97
    triacetin 878.63
    span 80 677.53
    1,4-butanediol 746.0
    1,1-dichloroethane 1921.54
    2-methyl-1-pentanol 1132.13
    methyl formate 1274.67
    2-methyl-1-butanol 1530.92
    n-decane 30.98
    butyronitrile 1922.45
    3,7-dimethyl-1-octanol 404.74
    1-chlorooctane 210.42
    1-chlorotetradecane 62.55
    n-nonane 30.82
    undecane 20.62
    tert-butylcyclohexane 77.26
    cyclooctane 40.94
    cyclopentanol 1917.98
    tetrahydropyran 3253.25
    tert-amyl methyl ether 1091.09
    2,5,8-trioxanonane 1281.27
    1-hexene 668.12
    2-isopropoxyethanol 1231.69
    2,2,2-trifluoroethanol 776.99
    methyl butyrate 1685.78

    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