Propyl butanoate, 3-hydroxy

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  • Identifiers

    CAS number
    116310-04-4

    Molecular formula
    C7H14O3

    SMILES
    CCCOC(=O)CC(C)O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 91.66%
    Green 61.13%
    Apple 56.08%
    Fresh 52.45%
    Sweet 51.11%
    Winey 50.6%
    Tropical 42.21%
    Pineapple 40.4%
    Ethereal 37.16%
    Grape 36.01%

     

    Flavor
    Fruity 86.68%
    Tropical 48.42%
    Pineapple 47.14%
    Sweet 46.87%
    Green 44.4%
    Bitter 39.64%
    Fruit 38.04%
    Grape 34.35%
    Apple 31.4%
    Berry 30.63%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    8.8 (weak base)

    Molecular weight
    146.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    198°C

    Flash point

    • 78.44 ˚C est.

  • Synonyms

    • Propyl butanoate, 3-hydroxy
    • 116310-04-4
    • DTXSID60336079
    • RefChem:375551
    • DTXCID10287168
    • DYIMQAHDHMHISM-UHFFFAOYSA-N
    • Propyl 3-hydroxybutanoate
    • Butanoic acid, 3-hydroxy-, propyl ester
    • Propyl 3-hydroxybutyrate
    • SCHEMBL1455380
    • DB-432392
    • 116310-04-4

  • Applications

    Propyl butanoate, 3-hydroxy (CAS 116310-04-4) is primarily used as a fragrance ingredient with fruity notes in perfumery, and may also serve as a flavor/aroma component in food flavorings; in cosmetics and personal care it contributes as a scented ingredient; in industrial manufacturing it can function as a solvent or processing aid for coatings and inks; and it is employed as an intermediate in organic synthesis for the preparation of fine chemicals and pharmaceutical intermediates.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1618.61
    methanol 2908.29
    isopropanol 1299.66
    water 55.09
    ethyl acetate 233.96
    n-propanol 1080.42
    acetone 913.77
    n-butanol 857.1
    acetonitrile 424.73
    DMF 1910.65
    toluene 59.4
    isobutanol 738.49
    1,4-dioxane 712.02
    methyl acetate 313.77
    THF 1076.43
    2-butanone 394.89
    n-pentanol 477.15
    sec-butanol 774.13
    n-hexane 46.54
    ethylene glycol 925.65
    NMP 1142.47
    cyclohexane 55.12
    DMSO 1472.49
    n-butyl acetate 154.42
    n-octanol 215.2
    chloroform 626.75
    n-propyl acetate 144.47
    acetic acid 2314.1
    dichloromethane 423.04
    cyclohexanone 594.93
    propylene glycol 1200.38
    isopropyl acetate 164.54
    DMAc 1099.86
    2-ethoxyethanol 603.69
    isopentanol 557.3
    n-heptane 20.74
    ethyl formate 290.72
    1,2-dichloroethane 265.14
    n-hexanol 440.08
    2-methoxyethanol 1442.0
    isobutyl acetate 107.0
    tetrachloromethane 74.34
    n-pentyl acetate 117.48
    transcutol 994.6
    n-heptanol 155.68
    ethylbenzene 54.61
    MIBK 182.13
    2-propoxyethanol 641.7
    tert-butanol 1290.36
    MTBE 361.04
    2-butoxyethanol 279.97
    propionic acid 882.21
    o-xylene 67.29
    formic acid 942.04
    diethyl ether 235.8
    m-xylene 65.17
    p-xylene 82.18
    chlorobenzene 129.77
    dimethyl carbonate 129.46
    n-octane 8.87
    formamide 622.47
    cyclopentanone 684.58
    2-pentanone 314.06
    anisole 156.53
    cyclopentyl methyl ether 320.8
    gamma-butyrolactone 784.8
    1-methoxy-2-propanol 953.68
    pyridine 315.02
    3-pentanone 193.63
    furfural 647.67
    n-dodecane 10.57
    diethylene glycol 703.43
    diisopropyl ether 65.39
    tert-amyl alcohol 788.4
    acetylacetone 338.39
    n-hexadecane 11.49
    acetophenone 177.5
    methyl propionate 246.76
    isopentyl acetate 153.61
    trichloroethylene 520.69
    n-nonanol 165.84
    cyclohexanol 611.02
    benzyl alcohol 239.22
    2-ethylhexanol 171.17
    isooctanol 118.56
    dipropyl ether 114.57
    1,2-dichlorobenzene 139.17
    ethyl lactate 174.83
    propylene carbonate 406.8
    n-methylformamide 798.9
    2-pentanol 464.67
    n-pentane 39.26
    1-propoxy-2-propanol 387.23
    1-methoxy-2-propyl acetate 193.31
    2-(2-methoxypropoxy) propanol 301.62
    mesitylene 52.38
    ε-caprolactone 475.44
    p-cymene 50.84
    epichlorohydrin 563.22
    1,1,1-trichloroethane 242.17
    2-aminoethanol 1150.56
    morpholine-4-carbaldehyde 877.9
    sulfolane 1029.59
    2,2,4-trimethylpentane 26.74
    2-methyltetrahydrofuran 563.59
    n-hexyl acetate 244.76
    isooctane 18.69
    2-(2-butoxyethoxy)ethanol 419.94
    sec-butyl acetate 100.42
    tert-butyl acetate 199.29
    decalin 28.46
    glycerin 1313.21
    diglyme 568.13
    acrylic acid 825.52
    isopropyl myristate 86.0
    n-butyric acid 822.03
    acetyl acetate 188.83
    di(2-ethylhexyl) phthalate 122.12
    ethyl propionate 139.38
    nitromethane 1295.09
    1,2-diethoxyethane 168.26
    benzonitrile 231.18
    trioctyl phosphate 92.66
    1-bromopropane 162.62
    gamma-valerolactone 845.05
    n-decanol 118.92
    triethyl phosphate 82.28
    4-methyl-2-pentanol 207.47
    propionitrile 326.49
    vinylene carbonate 373.53
    1,1,2-trichlorotrifluoroethane 762.21
    DMS 163.69
    cumene 53.6
    2-octanol 115.56
    2-hexanone 199.19
    octyl acetate 121.57
    limonene 82.94
    1,2-dimethoxyethane 756.24
    ethyl orthosilicate 78.2
    tributyl phosphate 107.19
    diacetone alcohol 388.17
    N,N-dimethylaniline 137.57
    acrylonitrile 399.07
    aniline 202.14
    1,3-propanediol 1159.63
    bromobenzene 98.39
    dibromomethane 276.1
    1,1,2,2-tetrachloroethane 520.94
    2-methyl-cyclohexyl acetate 129.15
    tetrabutyl urea 150.76
    diisobutyl methanol 97.03
    2-phenylethanol 187.83
    styrene 67.48
    dioctyl adipate 144.36
    dimethyl sulfate 272.68
    ethyl butyrate 110.6
    methyl lactate 334.19
    butyl lactate 174.11
    diethyl carbonate 89.63
    propanediol butyl ether 465.27
    triethyl orthoformate 97.47
    p-tert-butyltoluene 51.38
    methyl 4-tert-butylbenzoate 197.98
    morpholine 965.77
    tert-butylamine 601.15
    n-dodecanol 88.12
    dimethoxymethane 501.09
    ethylene carbonate 291.18
    cyrene 312.79
    2-ethoxyethyl acetate 151.74
    2-ethylhexyl acetate 110.11
    1,2,4-trichlorobenzene 189.06
    4-methylpyridine 315.44
    dibutyl ether 116.96
    2,6-dimethyl-4-heptanol 97.03
    DEF 438.04
    dimethyl isosorbide 369.84
    tetrachloroethylene 321.45
    eugenol 222.9
    triacetin 242.11
    span 80 311.01
    1,4-butanediol 488.74
    1,1-dichloroethane 287.72
    2-methyl-1-pentanol 366.35
    methyl formate 525.39
    2-methyl-1-butanol 538.96
    n-decane 16.87
    butyronitrile 365.3
    3,7-dimethyl-1-octanol 183.12
    1-chlorooctane 75.99
    1-chlorotetradecane 30.5
    n-nonane 16.56
    undecane 12.7
    tert-butylcyclohexane 31.28
    cyclooctane 15.1
    cyclopentanol 766.48
    tetrahydropyran 591.49
    tert-amyl methyl ether 239.95
    2,5,8-trioxanonane 439.87
    1-hexene 134.8
    2-isopropoxyethanol 344.33
    2,2,2-trifluoroethanol 469.93
    methyl butyrate 212.28

    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