Valeracetate

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  • Identifiers

    CAS number
    173693-49-7

    Molecular formula
    C17H28O3

    SMILES
    CC1CCC2C1CC3CCC2(OC3(C)COC(=O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 67.4%
    Herbal 56.0%
    Floral 54.85%
    Fruity 54.6%
    Fresh 46.81%
    Sweet 36.92%
    Mint 36.05%
    Pine 34.6%
    Spicy 34.56%
    Amber 34.11%

     

    Flavor
    Sweet 54.19%
    Herbal 54.06%
    Fruity 46.58%
    Fruit 38.73%
    Mint 36.4%
    Pine 35.82%
    Minty 35.79%
    Green 34.81%
    Woody 30.94%
    Herb 30.85%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.17 (neutral)

    Molecular weight
    280.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    339°C

    Flash point

    • 169.62 ˚C est.

  • Synonyms

    • valeracetate
    • SCHEMBL29642335
    • CHEBI:173999
    • DTXSID801110070
    • (1,5,9-trimethyl-10-oxatricyclo[6.2.2.02,6]dodecan-9-yl)methyl acetate
    • 1,4-Ethano-1H-cyclopent[c]oxepin-3-methanol, octahydro-1,3,6-trimethyl-, 3-acetate, (1S,3S,4R,5aR,6R,8aR)-
    • 173693-49-7
    • 173693-49-7

  • Applications

    Valeracetate is primarily used as an aroma and flavor ester; in perfumery it provides fruity notes and serves as a fragrance ingredient and, where appropriate, a subtle fixing agent in formulations. In the food and beverage sector it can act as a flavor compound contributing fruity profiles, subject to regulatory approval. In cosmetics and personal care, it functions as a fragrance component and solvent in various emulsions and lotions. In household products, it is employed as a fragrance additive in detergents and cleaners. In coatings and inks, valeric esters may be used as a solvent component to aid formulation and odor consistency. In industrial manufacturing, it is often evaluated as an intermediate or solvent in chemical syntheses.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 561.59
    methanol 765.32
    isopropanol 386.64
    water 8.5
    ethyl acetate 892.46
    n-propanol 513.78
    acetone 891.62
    n-butanol 378.79
    acetonitrile 583.37
    DMF 1290.41
    toluene 771.66
    isobutanol 348.84
    1,4-dioxane 1582.21
    methyl acetate 746.23
    THF 2071.39
    2-butanone 836.05
    n-pentanol 225.77
    sec-butanol 266.19
    n-hexane 12.14
    ethylene glycol 165.14
    NMP 980.75
    cyclohexane 68.85
    DMSO 1018.77
    n-butyl acetate 479.31
    n-octanol 110.62
    chloroform 2985.58
    n-propyl acetate 444.95
    acetic acid 855.36
    dichloromethane 2157.2
    cyclohexanone 1218.54
    propylene glycol 149.7
    isopropyl acetate 612.36
    DMAc 1036.27
    2-ethoxyethanol 510.83
    isopentanol 328.41
    n-heptane 10.37
    ethyl formate 610.39
    1,2-dichloroethane 1124.99
    n-hexanol 251.68
    2-methoxyethanol 874.4
    isobutyl acetate 359.25
    tetrachloromethane 324.34
    n-pentyl acetate 337.68
    transcutol 1213.89
    n-heptanol 133.68
    ethylbenzene 235.47
    MIBK 404.02
    2-propoxyethanol 594.39
    tert-butanol 309.99
    MTBE 351.86
    2-butoxyethanol 359.35
    propionic acid 549.14
    o-xylene 315.59
    formic acid 499.97
    diethyl ether 469.07
    m-xylene 402.76
    p-xylene 316.33
    chlorobenzene 848.42
    dimethyl carbonate 421.79
    n-octane 5.45
    formamide 569.58
    cyclopentanone 1425.9
    2-pentanone 617.42
    anisole 464.51
    cyclopentyl methyl ether 699.21
    gamma-butyrolactone 1749.85
    1-methoxy-2-propanol 570.88
    pyridine 1434.22
    3-pentanone 523.31
    furfural 1364.09
    n-dodecane 6.7
    diethylene glycol 486.52
    diisopropyl ether 140.4
    tert-amyl alcohol 207.21
    acetylacetone 863.93
    n-hexadecane 8.23
    acetophenone 449.02
    methyl propionate 665.24
    isopentyl acetate 454.0
    trichloroethylene 2311.2
    n-nonanol 104.32
    cyclohexanol 408.01
    benzyl alcohol 422.34
    2-ethylhexanol 142.56
    isooctanol 116.1
    dipropyl ether 144.03
    1,2-dichlorobenzene 691.68
    ethyl lactate 215.88
    propylene carbonate 939.24
    n-methylformamide 798.44
    2-pentanol 194.74
    n-pentane 18.59
    1-propoxy-2-propanol 338.44
    1-methoxy-2-propyl acetate 577.25
    2-(2-methoxypropoxy) propanol 278.86
    mesitylene 211.1
    ε-caprolactone 1131.13
    p-cymene 121.68
    epichlorohydrin 1637.66
    1,1,1-trichloroethane 950.14
    2-aminoethanol 286.89
    morpholine-4-carbaldehyde 1266.98
    sulfolane 1226.34
    2,2,4-trimethylpentane 15.41
    2-methyltetrahydrofuran 1108.75
    n-hexyl acetate 378.68
    isooctane 12.91
    2-(2-butoxyethoxy)ethanol 382.05
    sec-butyl acetate 338.97
    tert-butyl acetate 454.27
    decalin 32.8
    glycerin 282.11
    diglyme 857.89
    acrylic acid 541.27
    isopropyl myristate 123.96
    n-butyric acid 726.18
    acetyl acetate 715.16
    di(2-ethylhexyl) phthalate 154.67
    ethyl propionate 373.93
    nitromethane 1371.92
    1,2-diethoxyethane 403.65
    benzonitrile 673.47
    trioctyl phosphate 108.61
    1-bromopropane 509.11
    gamma-valerolactone 1927.39
    n-decanol 73.95
    triethyl phosphate 165.39
    4-methyl-2-pentanol 149.82
    propionitrile 507.32
    vinylene carbonate 1050.29
    1,1,2-trichlorotrifluoroethane 888.9
    DMS 457.19
    cumene 141.98
    2-octanol 84.2
    2-hexanone 337.46
    octyl acetate 161.7
    limonene 143.8
    1,2-dimethoxyethane 820.49
    ethyl orthosilicate 152.08
    tributyl phosphate 138.22
    diacetone alcohol 371.62
    N,N-dimethylaniline 254.55
    acrylonitrile 662.64
    aniline 667.93
    1,3-propanediol 446.82
    bromobenzene 920.86
    dibromomethane 1287.62
    1,1,2,2-tetrachloroethane 1693.7
    2-methyl-cyclohexyl acetate 244.93
    tetrabutyl urea 155.7
    diisobutyl methanol 89.47
    2-phenylethanol 366.76
    styrene 317.45
    dioctyl adipate 196.02
    dimethyl sulfate 601.73
    ethyl butyrate 278.84
    methyl lactate 304.17
    butyl lactate 243.39
    diethyl carbonate 225.16
    propanediol butyl ether 284.22
    triethyl orthoformate 212.03
    p-tert-butyltoluene 113.23
    methyl 4-tert-butylbenzoate 312.11
    morpholine 1503.71
    tert-butylamine 174.85
    n-dodecanol 56.13
    dimethoxymethane 877.37
    ethylene carbonate 962.12
    cyrene 336.17
    2-ethoxyethyl acetate 564.37
    2-ethylhexyl acetate 361.91
    1,2,4-trichlorobenzene 771.55
    4-methylpyridine 1301.57
    dibutyl ether 128.76
    2,6-dimethyl-4-heptanol 89.47
    DEF 584.8
    dimethyl isosorbide 501.02
    tetrachloroethylene 1103.24
    eugenol 316.02
    triacetin 414.58
    span 80 230.38
    1,4-butanediol 178.73
    1,1-dichloroethane 1116.89
    2-methyl-1-pentanol 217.25
    methyl formate 681.12
    2-methyl-1-butanol 298.81
    n-decane 11.2
    butyronitrile 473.45
    3,7-dimethyl-1-octanol 120.89
    1-chlorooctane 74.65
    1-chlorotetradecane 30.78
    n-nonane 8.82
    undecane 8.35
    tert-butylcyclohexane 23.34
    cyclooctane 21.11
    cyclopentanol 449.57
    tetrahydropyran 1346.7
    tert-amyl methyl ether 234.74
    2,5,8-trioxanonane 484.69
    1-hexene 75.24
    2-isopropoxyethanol 345.66
    2,2,2-trifluoroethanol 410.06
    methyl butyrate 482.42

    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