Heptyl valerate

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  • Identifiers

    CAS number
    5451-80-9

    Molecular formula
    C12H24O2

    SMILES
    CCCCCCCOC(=O)CCCC

  • Odor profile

    Fragrance
    Fruity 93.33%
    Green 80.67%
    Winey 64.35%
    Oily 62.23%
    Apple 58.02%
    Sweet 55.77%
    Herbal 55.17%
    Waxy 49.86%
    Cognac 49.83%
    Fatty 49.28%

     

    Flavor
    Fruity 80.97%
    Green 66.68%
    Sweet 57.59%
    Waxy 54.26%
    Apple 50.21%
    Pineapple 44.83%
    Herbal 44.29%
    Pear 43.38%
    Tropical 42.24%
    Wine 41.6%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    7.94 (neutral)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    242°C

    Flash point

    • 100.47 ˚C est.

  • Synonyms

    • Heptyl valerate
    • Heptyl pentanoate
    • 5451-80-9
    • Valeric acid, heptyl ester
    • Pentanoic acid, heptyl ester
    • ENT 30517
    • 39840N
    • LR3J9VC6SC
    • EINECS 226-686-3
    • UNII-LR3J9VC6SC
    • NSC 21862
    • NSC-21862
    • AI3-30517
    • DTXSID2063898
    • ENT-30517
    • HEPTYL-VALERATE
    • PENTANOIC ACID HEPTYL ESTER
    • Heptyl valeric acid
    • Heptyl pentanoate #
    • Heptyl pentanoic acid
    • SCHEMBL2696955
    • DTXCID9041732
    • Valeric acid, heptyl ester (8CI)
    • NSC21862
    • NS00033107
    • 226-686-3

  • Applications

    Heptyl valerate (CAS 5451-80-9) is the heptyl ester of valeric acid. In practice, it is primarily used as a fragrance ingredient in perfumery and cosmetics, where it can function as an aroma compound and as a fixative to help extend fragrance longevity. It is also employed as a solvent or processing aid in cosmetic formulations and, to some extent, in household products. In industrial manufacturing, it may serve as a specialty solvent or diluent for coatings, inks, or polymer formulations, and it can be encountered as an intermediate in organic synthesis under appropriate regulatory and formulation controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9608.71
    methanol 10135.21
    isopropanol 8886.34
    water 0.12
    ethyl acetate 8989.79
    n-propanol 8067.77
    acetone 14859.98
    n-butanol 7168.41
    acetonitrile 7967.46
    DMF 8728.96
    toluene 3277.98
    isobutanol 6357.01
    1,4-dioxane 7774.42
    methyl acetate 5807.05
    THF 10335.78
    2-butanone 9130.25
    n-pentanol 4817.05
    sec-butanol 7585.38
    n-hexane 2912.55
    ethylene glycol 469.34
    NMP 5333.84
    cyclohexane 3491.12
    DMSO 9182.14
    n-butyl acetate 8096.1
    n-octanol 1875.92
    chloroform 12805.71
    n-propyl acetate 6198.4
    acetic acid 4653.73
    dichloromethane 12682.69
    cyclohexanone 12922.03
    propylene glycol 1049.07
    isopropyl acetate 5598.38
    DMAc 4903.81
    2-ethoxyethanol 3662.77
    isopentanol 6408.62
    n-heptane 944.33
    ethyl formate 4167.48
    1,2-dichloroethane 9545.78
    n-hexanol 4624.57
    2-methoxyethanol 5861.08
    isobutyl acetate 3237.88
    tetrachloromethane 2275.36
    n-pentyl acetate 4031.47
    transcutol 10472.48
    n-heptanol 1733.1
    ethylbenzene 1899.36
    MIBK 4093.96
    2-propoxyethanol 4677.22
    tert-butanol 8949.89
    MTBE 9558.63
    2-butoxyethanol 2637.67
    propionic acid 3939.59
    o-xylene 1796.61
    formic acid 765.17
    diethyl ether 10090.96
    m-xylene 1841.36
    p-xylene 2503.26
    chlorobenzene 4443.28
    dimethyl carbonate 999.77
    n-octane 348.86
    formamide 1349.65
    cyclopentanone 9212.24
    2-pentanone 8692.37
    anisole 2806.28
    cyclopentyl methyl ether 6401.79
    gamma-butyrolactone 7566.86
    1-methoxy-2-propanol 4660.05
    pyridine 9225.91
    3-pentanone 4917.29
    furfural 5222.73
    n-dodecane 179.72
    diethylene glycol 2002.61
    diisopropyl ether 2541.21
    tert-amyl alcohol 7092.42
    acetylacetone 5929.84
    n-hexadecane 219.6
    acetophenone 2594.98
    methyl propionate 4536.26
    isopentyl acetate 6135.0
    trichloroethylene 13676.99
    n-nonanol 1513.79
    cyclohexanol 7193.81
    benzyl alcohol 2168.21
    2-ethylhexanol 3025.08
    isooctanol 1496.96
    dipropyl ether 4410.0
    1,2-dichlorobenzene 3397.09
    ethyl lactate 1322.68
    propylene carbonate 4026.51
    n-methylformamide 4003.0
    2-pentanol 5826.66
    n-pentane 1615.55
    1-propoxy-2-propanol 4255.13
    1-methoxy-2-propyl acetate 3672.2
    2-(2-methoxypropoxy) propanol 1853.94
    mesitylene 1210.66
    ε-caprolactone 8323.34
    p-cymene 1036.5
    epichlorohydrin 8535.53
    1,1,1-trichloroethane 8896.98
    2-aminoethanol 1685.14
    morpholine-4-carbaldehyde 4748.68
    sulfolane 7195.97
    2,2,4-trimethylpentane 487.22
    2-methyltetrahydrofuran 10149.08
    n-hexyl acetate 4552.84
    isooctane 400.0
    2-(2-butoxyethoxy)ethanol 2864.73
    sec-butyl acetate 3788.8
    tert-butyl acetate 4529.8
    decalin 933.64
    glycerin 990.73
    diglyme 5505.93
    acrylic acid 2440.32
    isopropyl myristate 1297.58
    n-butyric acid 8415.05
    acetyl acetate 3526.03
    di(2-ethylhexyl) phthalate 955.17
    ethyl propionate 4504.48
    nitromethane 7305.05
    1,2-diethoxyethane 5829.96
    benzonitrile 4089.95
    trioctyl phosphate 751.35
    1-bromopropane 8179.8
    gamma-valerolactone 9408.79
    n-decanol 962.31
    triethyl phosphate 1104.17
    4-methyl-2-pentanol 2476.95
    propionitrile 6581.82
    vinylene carbonate 3445.18
    1,1,2-trichlorotrifluoroethane 4721.81
    DMS 2051.58
    cumene 1117.41
    2-octanol 1546.01
    2-hexanone 6341.08
    octyl acetate 1600.06
    limonene 2063.68
    1,2-dimethoxyethane 7918.23
    ethyl orthosilicate 1153.17
    tributyl phosphate 1052.79
    diacetone alcohol 3580.35
    N,N-dimethylaniline 1703.96
    acrylonitrile 6079.79
    aniline 3455.63
    1,3-propanediol 3076.96
    bromobenzene 5122.62
    dibromomethane 9976.52
    1,1,2,2-tetrachloroethane 11235.47
    2-methyl-cyclohexyl acetate 2265.66
    tetrabutyl urea 1328.6
    diisobutyl methanol 1539.99
    2-phenylethanol 2157.55
    styrene 2767.34
    dioctyl adipate 1674.17
    dimethyl sulfate 1373.3
    ethyl butyrate 4234.9
    methyl lactate 1284.23
    butyl lactate 2211.1
    diethyl carbonate 2076.22
    propanediol butyl ether 2200.43
    triethyl orthoformate 2225.46
    p-tert-butyltoluene 951.55
    methyl 4-tert-butylbenzoate 1725.87
    morpholine 11399.74
    tert-butylamine 6281.21
    n-dodecanol 688.94
    dimethoxymethane 4183.15
    ethylene carbonate 3442.12
    cyrene 1273.53
    2-ethoxyethyl acetate 3514.92
    2-ethylhexyl acetate 4462.07
    1,2,4-trichlorobenzene 3548.65
    4-methylpyridine 8352.89
    dibutyl ether 4355.39
    2,6-dimethyl-4-heptanol 1539.99
    DEF 7511.86
    dimethyl isosorbide 2775.24
    tetrachloroethylene 7289.69
    eugenol 1645.22
    triacetin 2405.56
    span 80 2022.03
    1,4-butanediol 1202.86
    1,1-dichloroethane 11018.71
    2-methyl-1-pentanol 3974.1
    methyl formate 2298.39
    2-methyl-1-butanol 5630.62
    n-decane 397.8
    butyronitrile 8636.73
    3,7-dimethyl-1-octanol 1898.64
    1-chlorooctane 1673.47
    1-chlorotetradecane 475.22
    n-nonane 458.44
    undecane 249.09
    tert-butylcyclohexane 784.16
    cyclooctane 746.05
    cyclopentanol 6077.63
    tetrahydropyran 14589.54
    tert-amyl methyl ether 5341.83
    2,5,8-trioxanonane 3086.55
    1-hexene 7484.93
    2-isopropoxyethanol 2894.96
    2,2,2-trifluoroethanol 925.61
    methyl butyrate 7196.22

    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