5-Hepten-2-one, 3,6-dimethyl-

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  • Identifiers

    CAS number
    760-97-4

    Molecular formula
    C9H16O

    SMILES
    CC(CC=C(C)C)C(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 76.73%
    Herbal 66.81%
    Citrus 49.58%
    Fresh 48.88%
    Ketonic 46.85%
    Green 44.2%
    Floral 36.3%
    Spicy 35.55%
    Fatty 35.43%
    Mint 35.24%

     

    Flavor
    Green 67.26%
    Sweet 57.01%
    Floral 53.87%
    Citrus 52.04%
    Fruity 51.15%
    Herbal 49.64%
    Woody 46.8%
    Lavender 40.8%
    Herb 36.93%
    Lemon 36.42%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    9.78 (weak base)

    Molecular weight
    140.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    180°C

    Flash point

    • 60.06 ˚C est.

  • Synonyms

    • 760-97-4
    • 5-Hepten-2-one, 3,6-dimethyl-
    • EINECS 212-086-9
    • DTXSID70883564
    • RefChem:536063
    • DTXCID501023084
    • 3,6-Dimethylhept-5-en-2-one
    • SCHEMBL10878954
    • GFFWTYGLHZTFHM-UHFFFAOYSA-N
    • AKOS010223430
    • NS00043080
    • 760-97-4

  • Applications

    5-Hepten-2-one, 3,6-dimethyl- (CAS 760-97-4) is used in perfumery and fragrance as an aroma ingredient and can serve as a fragrance fixative; in cosmetics and personal care it is used as a fragrance component; in household and cleaning products as a fragrance additive; in industrial manufacturing it typically acts as an intermediate for the synthesis of other aroma compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 832.45
    methanol 483.66
    isopropanol 1021.14
    water 3.67
    ethyl acetate 610.24
    n-propanol 738.31
    acetone 757.91
    n-butanol 774.76
    acetonitrile 796.99
    DMF 626.24
    toluene 371.51
    isobutanol 635.52
    1,4-dioxane 1148.01
    methyl acetate 652.54
    THF 1226.1
    2-butanone 764.65
    n-pentanol 484.09
    sec-butanol 980.96
    n-hexane 302.92
    ethylene glycol 133.46
    NMP 644.19
    cyclohexane 309.92
    DMSO 429.58
    n-butyl acetate 554.59
    n-octanol 486.09
    chloroform 2328.26
    n-propyl acetate 340.5
    acetic acid 532.15
    dichloromethane 1513.32
    cyclohexanone 928.04
    propylene glycol 349.53
    isopropyl acetate 384.19
    DMAc 663.95
    2-ethoxyethanol 423.07
    isopentanol 687.7
    n-heptane 236.48
    ethyl formate 356.15
    1,2-dichloroethane 667.82
    n-hexanol 770.61
    2-methoxyethanol 623.09
    isobutyl acetate 235.68
    tetrachloromethane 499.1
    n-pentyl acetate 373.66
    transcutol 1229.18
    n-heptanol 427.04
    ethylbenzene 283.96
    MIBK 349.06
    2-propoxyethanol 675.49
    tert-butanol 1245.22
    MTBE 835.41
    2-butoxyethanol 472.84
    propionic acid 530.41
    o-xylene 304.9
    formic acid 118.08
    diethyl ether 555.87
    m-xylene 283.44
    p-xylene 406.01
    chlorobenzene 440.73
    dimethyl carbonate 138.07
    n-octane 94.97
    formamide 177.78
    cyclopentanone 905.66
    2-pentanone 529.92
    anisole 427.73
    cyclopentyl methyl ether 576.58
    gamma-butyrolactone 839.14
    1-methoxy-2-propanol 615.1
    pyridine 738.7
    3-pentanone 395.15
    furfural 726.79
    n-dodecane 73.27
    diethylene glycol 370.95
    diisopropyl ether 235.74
    tert-amyl alcohol 1024.13
    acetylacetone 507.72
    n-hexadecane 79.68
    acetophenone 372.26
    methyl propionate 392.92
    isopentyl acetate 498.45
    trichloroethylene 1353.46
    n-nonanol 408.88
    cyclohexanol 754.28
    benzyl alcohol 342.82
    2-ethylhexanol 502.77
    isooctanol 334.34
    dipropyl ether 435.88
    1,2-dichlorobenzene 408.21
    ethyl lactate 185.45
    propylene carbonate 557.44
    n-methylformamide 296.43
    2-pentanol 646.86
    n-pentane 232.31
    1-propoxy-2-propanol 602.28
    1-methoxy-2-propyl acetate 411.54
    2-(2-methoxypropoxy) propanol 469.46
    mesitylene 195.81
    ε-caprolactone 794.18
    p-cymene 238.32
    epichlorohydrin 866.29
    1,1,1-trichloroethane 1144.64
    2-aminoethanol 345.97
    morpholine-4-carbaldehyde 744.9
    sulfolane 756.47
    2,2,4-trimethylpentane 131.09
    2-methyltetrahydrofuran 1164.1
    n-hexyl acetate 631.36
    isooctane 94.49
    2-(2-butoxyethoxy)ethanol 567.47
    sec-butyl acetate 277.97
    tert-butyl acetate 409.76
    decalin 156.16
    glycerin 286.5
    diglyme 793.04
    acrylic acid 394.06
    isopropyl myristate 267.63
    n-butyric acid 727.31
    acetyl acetate 369.58
    di(2-ethylhexyl) phthalate 229.33
    ethyl propionate 307.63
    nitromethane 611.49
    1,2-diethoxyethane 515.68
    benzonitrile 508.52
    trioctyl phosphate 180.22
    1-bromopropane 678.59
    gamma-valerolactone 1004.11
    n-decanol 296.02
    triethyl phosphate 201.73
    4-methyl-2-pentanol 361.52
    propionitrile 649.58
    vinylene carbonate 473.18
    1,1,2-trichlorotrifluoroethane 667.86
    DMS 338.43
    cumene 223.23
    2-octanol 357.72
    2-hexanone 446.41
    octyl acetate 332.42
    limonene 374.83
    1,2-dimethoxyethane 686.27
    ethyl orthosilicate 201.01
    tributyl phosphate 207.6
    diacetone alcohol 489.55
    N,N-dimethylaniline 310.25
    acrylonitrile 591.46
    aniline 442.13
    1,3-propanediol 445.98
    bromobenzene 463.7
    dibromomethane 1150.94
    1,1,2,2-tetrachloroethane 1238.3
    2-methyl-cyclohexyl acetate 366.37
    tetrabutyl urea 239.81
    diisobutyl methanol 281.29
    2-phenylethanol 388.15
    styrene 309.6
    dioctyl adipate 330.14
    dimethyl sulfate 212.48
    ethyl butyrate 386.62
    methyl lactate 227.48
    butyl lactate 298.02
    diethyl carbonate 275.49
    propanediol butyl ether 482.55
    triethyl orthoformate 277.5
    p-tert-butyltoluene 245.1
    methyl 4-tert-butylbenzoate 396.64
    morpholine 1188.79
    tert-butylamine 915.65
    n-dodecanol 230.31
    dimethoxymethane 331.74
    ethylene carbonate 404.21
    cyrene 340.81
    2-ethoxyethyl acetate 401.54
    2-ethylhexyl acetate 410.22
    1,2,4-trichlorobenzene 521.98
    4-methylpyridine 775.02
    dibutyl ether 462.82
    2,6-dimethyl-4-heptanol 281.29
    DEF 461.33
    dimethyl isosorbide 618.22
    tetrachloroethylene 731.99
    eugenol 357.35
    triacetin 476.37
    span 80 500.84
    1,4-butanediol 191.2
    1,1-dichloroethane 1151.54
    2-methyl-1-pentanol 473.1
    methyl formate 207.58
    2-methyl-1-butanol 642.96
    n-decane 120.98
    butyronitrile 751.94
    3,7-dimethyl-1-octanol 430.98
    1-chlorooctane 330.44
    1-chlorotetradecane 143.28
    n-nonane 129.31
    undecane 90.13
    tert-butylcyclohexane 170.56
    cyclooctane 109.5
    cyclopentanol 736.88
    tetrahydropyran 1153.66
    tert-amyl methyl ether 590.15
    2,5,8-trioxanonane 570.88
    1-hexene 574.52
    2-isopropoxyethanol 367.27
    2,2,2-trifluoroethanol 184.8
    methyl butyrate 411.14

    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