1-Hydroxyheptan-2-one

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  • Identifiers

    CAS number
    17046-01-4

    Molecular formula
    C7H14O2

    SMILES
    CCCCCC(=O)CO

    Safety labels

  • Odor profile

    Fragrance
    Green 66.95%
    Sweet 62.84%
    Earthy 50.06%
    Oily 49.28%
    Herbal 49.14%
    Fatty 48.62%
    Fruity 48.04%
    Mushroom 43.96%
    Fresh 39.45%
    Musty 39.17%

     

    Flavor
    Sweet 51.76%
    Fatty 33.35%
    Cheese 32.47%
    Herbal 31.62%
    Oily 29.89%
    Musty 26.64%
    Caramel 26.14%
    Butter 25.28%
    Sour 25.22%
    Mushroom 25.19%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    8.31 (weak base)

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    209°C

    Flash point

    • 95.99 ˚C est.

  • Synonyms

    • 1-HYDROXYHEPTAN-2-ONE
    • 17046-01-4
    • DTXSID10507055
    • RefChem:76039
    • DTXCID50457863
    • 1-Hydroxy-2-heptanone
    • 2-Heptanone, 1-hydroxy-
    • heptonol
    • SCHEMBL96581
    • SCHEMBL96582
    • SCHEMBL4091375
    • SCHEMBL4091377
    • SCHEMBL25273632
    • H59562
    • 17046-01-4

  • Applications

    1-Hydroxyheptan-2-one is primarily used as an intermediate in fragrance chemistry, serving as a precursor to a range of aroma compounds through common transformations such as oxidation and derivatization. It is often evaluated for cosmetics and personal care formulations as a fragrance ingredient or building block for scent components. It may also be used in household products and air fresheners as a fragrance additive. In industrial manufacturing, it acts as a chemical building block for the synthesis of more complex fragrance ingredients and other specialty chemicals. It can also be explored as a reactive intermediate in processes related to polymers, coatings, or inks where aroma-active functionality is desired, with use subject to formulation constraints and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4061.24
    methanol 6944.28
    isopropanol 2388.44
    water 10.82
    ethyl acetate 985.18
    n-propanol 2507.95
    acetone 2235.71
    n-butanol 2185.43
    acetonitrile 997.8
    DMF 1987.15
    toluene 108.96
    isobutanol 1483.35
    1,4-dioxane 1329.8
    methyl acetate 692.91
    THF 1981.08
    2-butanone 917.18
    n-pentanol 971.8
    sec-butanol 1328.52
    n-hexane 57.64
    ethylene glycol 1011.23
    NMP 1257.77
    cyclohexane 106.01
    DMSO 4303.84
    n-butyl acetate 935.63
    n-octanol 284.2
    chloroform 889.81
    n-propyl acetate 632.69
    acetic acid 2955.29
    dichloromethane 1082.53
    cyclohexanone 1549.61
    propylene glycol 979.79
    isopropyl acetate 464.66
    DMAc 660.72
    2-ethoxyethanol 1170.49
    isopentanol 1419.59
    n-heptane 51.11
    ethyl formate 979.22
    1,2-dichloroethane 784.22
    n-hexanol 1072.23
    2-methoxyethanol 2952.82
    isobutyl acetate 298.98
    tetrachloromethane 206.88
    n-pentyl acetate 368.17
    transcutol 3168.89
    n-heptanol 329.7
    ethylbenzene 85.34
    MIBK 438.6
    2-propoxyethanol 1334.19
    tert-butanol 2161.51
    MTBE 632.92
    2-butoxyethanol 645.92
    propionic acid 1512.98
    o-xylene 101.37
    formic acid 1488.94
    diethyl ether 567.53
    m-xylene 108.16
    p-xylene 125.25
    chlorobenzene 293.06
    dimethyl carbonate 157.34
    n-octane 16.15
    formamide 1834.95
    cyclopentanone 1629.02
    2-pentanone 920.7
    anisole 263.19
    cyclopentyl methyl ether 707.58
    gamma-butyrolactone 1792.67
    1-methoxy-2-propanol 1652.16
    pyridine 834.66
    3-pentanone 369.46
    furfural 1405.48
    n-dodecane 11.19
    diethylene glycol 1158.01
    diisopropyl ether 148.31
    tert-amyl alcohol 1207.93
    acetylacetone 850.5
    n-hexadecane 12.7
    acetophenone 301.14
    methyl propionate 546.1
    isopentyl acetate 691.95
    trichloroethylene 1402.15
    n-nonanol 222.99
    cyclohexanol 1128.96
    benzyl alcohol 373.65
    2-ethylhexanol 482.96
    isooctanol 253.85
    dipropyl ether 388.6
    1,2-dichlorobenzene 299.85
    ethyl lactate 263.23
    propylene carbonate 855.38
    n-methylformamide 1874.19
    2-pentanol 918.58
    n-pentane 54.76
    1-propoxy-2-propanol 989.09
    1-methoxy-2-propyl acetate 564.85
    2-(2-methoxypropoxy) propanol 450.92
    mesitylene 83.25
    ε-caprolactone 1195.98
    p-cymene 100.16
    epichlorohydrin 1520.87
    1,1,1-trichloroethane 563.34
    2-aminoethanol 1851.96
    morpholine-4-carbaldehyde 1212.6
    sulfolane 1978.4
    2,2,4-trimethylpentane 31.49
    2-methyltetrahydrofuran 1424.65
    n-hexyl acetate 456.42
    isooctane 26.63
    2-(2-butoxyethoxy)ethanol 761.43
    sec-butyl acetate 301.95
    tert-butyl acetate 458.46
    decalin 39.47
    glycerin 1139.76
    diglyme 1341.31
    acrylic acid 1133.28
    isopropyl myristate 137.26
    n-butyric acid 2462.08
    acetyl acetate 444.88
    di(2-ethylhexyl) phthalate 160.6
    ethyl propionate 389.38
    nitromethane 3006.93
    1,2-diethoxyethane 654.15
    benzonitrile 480.53
    trioctyl phosphate 133.62
    1-bromopropane 345.1
    gamma-valerolactone 1864.6
    n-decanol 151.91
    triethyl phosphate 160.08
    4-methyl-2-pentanol 386.99
    propionitrile 759.7
    vinylene carbonate 749.87
    1,1,2-trichlorotrifluoroethane 1268.54
    DMS 275.27
    cumene 73.68
    2-octanol 191.48
    2-hexanone 576.13
    octyl acetate 190.01
    limonene 184.5
    1,2-dimethoxyethane 1426.92
    ethyl orthosilicate 168.74
    tributyl phosphate 174.78
    diacetone alcohol 756.47
    N,N-dimethylaniline 168.3
    acrylonitrile 1006.38
    aniline 412.36
    1,3-propanediol 2258.85
    bromobenzene 231.13
    dibromomethane 627.61
    1,1,2,2-tetrachloroethane 1063.36
    2-methyl-cyclohexyl acetate 312.36
    tetrabutyl urea 211.92
    diisobutyl methanol 241.47
    2-phenylethanol 399.17
    styrene 118.44
    dioctyl adipate 241.39
    dimethyl sulfate 315.37
    ethyl butyrate 490.63
    methyl lactate 377.89
    butyl lactate 366.55
    diethyl carbonate 264.66
    propanediol butyl ether 702.0
    triethyl orthoformate 290.28
    p-tert-butyltoluene 93.4
    methyl 4-tert-butylbenzoate 283.05
    morpholine 1984.7
    tert-butylamine 1065.33
    n-dodecanol 106.16
    dimethoxymethane 762.52
    ethylene carbonate 636.37
    cyrene 362.78
    2-ethoxyethyl acetate 467.43
    2-ethylhexyl acetate 447.46
    1,2,4-trichlorobenzene 338.92
    4-methylpyridine 674.0
    dibutyl ether 265.74
    2,6-dimethyl-4-heptanol 241.47
    DEF 907.93
    dimethyl isosorbide 631.5
    tetrachloroethylene 886.17
    eugenol 342.11
    triacetin 380.24
    span 80 466.33
    1,4-butanediol 685.08
    1,1-dichloroethane 603.52
    2-methyl-1-pentanol 649.86
    methyl formate 1025.83
    2-methyl-1-butanol 1135.64
    n-decane 19.87
    butyronitrile 1134.5
    3,7-dimethyl-1-octanol 279.99
    1-chlorooctane 111.7
    1-chlorotetradecane 37.05
    n-nonane 20.68
    undecane 14.26
    tert-butylcyclohexane 37.13
    cyclooctane 26.7
    cyclopentanol 1453.87
    tetrahydropyran 1350.59
    tert-amyl methyl ether 364.47
    2,5,8-trioxanonane 786.83
    1-hexene 229.3
    2-isopropoxyethanol 654.95
    2,2,2-trifluoroethanol 634.89
    methyl butyrate 704.01

    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