3-(Hydroxymethyl)-2-heptanone

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  • Identifiers

    CAS number
    65405-68-7

    Molecular formula
    C8H16O2

    SMILES
    CCCCC(CO)C(=O)C

  • Odor profile

    Fragrance
    Herbal 79.0%
    Sweet 64.61%
    Fruity 63.93%
    Earthy 59.75%
    Spicy 48.08%
    Green 46.29%
    Oily 43.81%
    Mushroom 43.58%
    Musty 43.41%
    Fresh 39.42%

     

    Flavor
    Fruity 56.93%
    Herbal 39.06%
    Cheese 38.66%
    Sweet 35.86%
    Oily 34.97%
    Green 32.11%
    Mushroom 31.46%
    Tropical 30.32%
    Fatty 27.76%
    Fruit 27.63%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    8.71 (weak base)

    Molecular weight
    144.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 94.00 to 96.00 °C. @ 9.00 mm Hg

    Flash point

    • 100.88 ˚C est.

    Solubility expt.

    • very slightly
    • slightly soluble in water; soluble in alcohol

  • Synonyms

    • 3-(Hydroxymethyl)heptan-2-one
    • 65405-68-7
    • 3-Octanon-1-ol
    • 3-(Hydroxymethyl)-2-heptanone
    • 2-Heptanone, 3-(hydroxymethyl)-
    • FEMA No. 2804
    • NWU4UN7SMJ
    • UNII-NWU4UN7SMJ
    • EINECS 265-739-5
    • DTXSID30867143
    • 3-OCTANON-1-OL [FHFI]
    • 3-HYDROXYMETHYL-2-HEPTANONE
    • 3-BUTYL-4-HYDROXY-2-BUTANONE
    • (+/-)-3-(HYDROXYMETHYL)-2-HEPTANONE
    • 3-(HYDROXYMETHYL)-2-HEPTANONE, (+/-)-
    • SCHEMBL3507038
    • DTXCID10815349
    • CHEBI:179943
    • MHOXVRWQBOAOAU-UHFFFAOYSA-N
    • LMFA05000623
    • AKOS016011286
    • SB84955
    • NS00057034
    • Q27285085

  • Applications

    3-(Hydroxymethyl)-2-heptanone (CAS 65405-68-7) is used as a fragrance ingredient and odorant in perfumery and cosmetics, contributing green-woody or fruity notes depending on the formulation; it is commonly evaluated as a reactive intermediate in industrial manufacturing for the synthesis of additional fragrance materials and hydroxy-functional monomers; it serves as a building block for specialty polymers, coatings, and resins via derivatization (esterification or chain extension); in household products and air-care formulations, it can function as a fragrance component to deliver a lasting scent; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1627.89
    methanol 1799.8
    isopropanol 1416.37
    water 6.44
    ethyl acetate 335.4
    n-propanol 1163.84
    acetone 699.88
    n-butanol 959.85
    acetonitrile 610.92
    DMF 813.51
    toluene 81.49
    isobutanol 795.84
    1,4-dioxane 1182.36
    methyl acetate 346.69
    THF 1229.62
    2-butanone 391.95
    n-pentanol 487.82
    sec-butanol 813.25
    n-hexane 45.87
    ethylene glycol 417.44
    NMP 667.2
    cyclohexane 100.69
    DMSO 1138.56
    n-butyl acetate 341.66
    n-octanol 233.11
    chloroform 1160.33
    n-propyl acetate 210.88
    acetic acid 965.67
    dichloromethane 987.71
    cyclohexanone 811.3
    propylene glycol 621.58
    isopropyl acetate 188.77
    DMAc 384.94
    2-ethoxyethanol 496.54
    isopentanol 639.14
    n-heptane 45.73
    ethyl formate 372.23
    1,2-dichloroethane 467.53
    n-hexanol 622.96
    2-methoxyethanol 1128.8
    isobutyl acetate 146.83
    tetrachloromethane 198.17
    n-pentyl acetate 189.02
    transcutol 1128.62
    n-heptanol 245.55
    ethylbenzene 62.89
    MIBK 189.01
    2-propoxyethanol 640.68
    tert-butanol 1226.27
    MTBE 397.08
    2-butoxyethanol 353.92
    propionic acid 694.34
    o-xylene 83.5
    formic acid 360.28
    diethyl ether 335.38
    m-xylene 79.24
    p-xylene 97.53
    chlorobenzene 212.95
    dimethyl carbonate 75.04
    n-octane 16.63
    formamide 363.85
    cyclopentanone 792.32
    2-pentanone 316.65
    anisole 175.53
    cyclopentyl methyl ether 384.32
    gamma-butyrolactone 895.67
    1-methoxy-2-propanol 715.72
    pyridine 483.22
    3-pentanone 176.38
    furfural 697.36
    n-dodecane 14.51
    diethylene glycol 554.95
    diisopropyl ether 82.7
    tert-amyl alcohol 714.6
    acetylacetone 296.39
    n-hexadecane 16.18
    acetophenone 165.96
    methyl propionate 218.93
    isopentyl acetate 296.51
    trichloroethylene 856.93
    n-nonanol 185.64
    cyclohexanol 770.06
    benzyl alcohol 215.68
    2-ethylhexanol 288.82
    isooctanol 182.46
    dipropyl ether 215.76
    1,2-dichlorobenzene 212.43
    ethyl lactate 133.95
    propylene carbonate 476.23
    n-methylformamide 538.63
    2-pentanol 487.48
    n-pentane 51.55
    1-propoxy-2-propanol 461.62
    1-methoxy-2-propyl acetate 248.56
    2-(2-methoxypropoxy) propanol 270.31
    mesitylene 60.88
    ε-caprolactone 611.23
    p-cymene 74.41
    epichlorohydrin 819.63
    1,1,1-trichloroethane 476.93
    2-aminoethanol 824.94
    morpholine-4-carbaldehyde 689.25
    sulfolane 960.74
    2,2,4-trimethylpentane 29.96
    2-methyltetrahydrofuran 833.17
    n-hexyl acetate 280.18
    isooctane 25.18
    2-(2-butoxyethoxy)ethanol 400.92
    sec-butyl acetate 125.88
    tert-butyl acetate 203.95
    decalin 35.82
    glycerin 627.87
    diglyme 652.84
    acrylic acid 508.27
    isopropyl myristate 101.18
    n-butyric acid 950.84
    acetyl acetate 183.7
    di(2-ethylhexyl) phthalate 116.44
    ethyl propionate 150.63
    nitromethane 885.13
    1,2-diethoxyethane 280.79
    benzonitrile 313.32
    trioctyl phosphate 99.61
    1-bromopropane 318.4
    gamma-valerolactone 953.38
    n-decanol 133.13
    triethyl phosphate 100.83
    4-methyl-2-pentanol 226.07
    propionitrile 464.07
    vinylene carbonate 418.11
    1,1,2-trichlorotrifluoroethane 602.21
    DMS 151.25
    cumene 60.56
    2-octanol 155.83
    2-hexanone 246.26
    octyl acetate 133.34
    limonene 136.47
    1,2-dimethoxyethane 693.03
    ethyl orthosilicate 101.55
    tributyl phosphate 109.81
    diacetone alcohol 332.77
    N,N-dimethylaniline 119.22
    acrylonitrile 491.51
    aniline 240.11
    1,3-propanediol 979.84
    bromobenzene 186.37
    dibromomethane 629.88
    1,1,2,2-tetrachloroethane 753.81
    2-methyl-cyclohexyl acetate 183.41
    tetrabutyl urea 142.86
    diisobutyl methanol 142.78
    2-phenylethanol 244.11
    styrene 80.62
    dioctyl adipate 153.69
    dimethyl sulfate 150.8
    ethyl butyrate 205.65
    methyl lactate 189.56
    butyl lactate 190.4
    diethyl carbonate 134.8
    propanediol butyl ether 382.69
    triethyl orthoformate 155.6
    p-tert-butyltoluene 75.07
    methyl 4-tert-butylbenzoate 197.81
    morpholine 1351.51
    tert-butylamine 715.24
    n-dodecanol 99.66
    dimethoxymethane 322.1
    ethylene carbonate 360.72
    cyrene 245.24
    2-ethoxyethyl acetate 207.91
    2-ethylhexyl acetate 202.98
    1,2,4-trichlorobenzene 255.99
    4-methylpyridine 385.7
    dibutyl ether 167.89
    2,6-dimethyl-4-heptanol 142.78
    DEF 356.81
    dimethyl isosorbide 394.61
    tetrachloroethylene 496.5
    eugenol 200.77
    triacetin 217.17
    span 80 309.99
    1,4-butanediol 330.37
    1,1-dichloroethane 562.39
    2-methyl-1-pentanol 357.87
    methyl formate 330.45
    2-methyl-1-butanol 558.56
    n-decane 24.38
    butyronitrile 583.56
    3,7-dimethyl-1-octanol 200.21
    1-chlorooctane 104.97
    1-chlorotetradecane 41.18
    n-nonane 24.71
    undecane 18.01
    tert-butylcyclohexane 35.98
    cyclooctane 23.9
    cyclopentanol 880.22
    tetrahydropyran 995.13
    tert-amyl methyl ether 226.95
    2,5,8-trioxanonane 444.66
    1-hexene 153.45
    2-isopropoxyethanol 315.81
    2,2,2-trifluoroethanol 242.79
    methyl butyrate 258.21

    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