3-Hepten-2-one

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    1119-44-4

    Molecular formula
    C7H12O

    SMILES
    CCC/C=C/C(=O)C

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fruity 91.53%
    Sweet 72.61%
    Green 72.59%
    Herbal 68.8%
    Ketonic 66.4%
    Cheesy 63.32%
    Spicy 60.13%
    Fatty 59.88%
    Earthy 58.72%
    Nutty 49.61%

    Scent© AI

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    8.41 (weak base)

    Molecular weight
    112.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point

    • 63.00 °C. @ 13.00 mm Hg

    Flash point est.
    46.46 ˚C

    Solubility expt.

    • slightly
    • slightly soluble in water; soluble in oils
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • 3-HEPTEN-2-ONE
    • 1119-44-4
    • (E)-hept-3-en-2-one
    • (E)-3-Hepten-2-one
    • Butylideneacetone
    • Methyl pentenyl ketone
    • 5609-09-6
    • (3E)-3-Hepten-2-one
    • (3E)-Hept-3-en-2-one
    • 3-Hepten-2-one, (E)-
    • Trans-3-hepten-2-one
    • TK02T5FJDO
    • FEMA No. 3400
    • 3-Hepten-2-one, (3E)-
    • UNII-TK02T5FJDO
    • AI3-22032
    • FEMA 3400
    • JHHZQADGLDKIPM-AATRIKPKSA-
    • 3-HEPTEN-2-ONE [FHFI]
    • EINECS 214-278-8
    • DTXSID7061510
    • trans-hept-3-en-2-one
    • SCHEMBL380479
    • SCHEMBL872905
    • 3-Hepten-2-one, AldrichCPR
    • DTXCID1033246
    • CHEBI:169242
    • LMFA12000103
    • MFCD00015564
    • AKOS037644171
    • AS-48037
    • CS-0152429
    • H0838
    • F17581
    • EN300-6526683
    • Q27289996
    • 214-278-8

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 618.11
    methanol 633.67
    isopropanol 501.62
    water 1.37
    ethyl acetate 239.82
    n-propanol 451.6
    acetone 415.28
    n-butanol 466.91
    acetonitrile 277.38
    DMF 545.26
    toluene 143.36
    isobutanol 343.48
    1,4-dioxane 554.29
    methyl acetate 219.98
    THF 738.63
    2-butanone 269.91
    n-pentanol 277.0
    sec-butanol 383.26
    n-hexane 164.32
    ethylene glycol 164.01
    NMP 497.48
    cyclohexane 203.24
    DMSO 540.87
    n-butyl acetate 332.86
    n-octanol 258.27
    chloroform 963.82
    n-propyl acetate 151.54
    acetic acid 453.71
    dichloromethane 677.85
    cyclohexanone 529.81
    propylene glycol 247.55
    isopropyl acetate 145.88
    DMAc 341.39
    2-ethoxyethanol 250.9
    isopentanol 354.01
    n-heptane 154.47
    ethyl formate 183.48
    1,2-dichloroethane 334.52
    n-hexanol 594.56
    2-methoxyethanol 487.21
    isobutyl acetate 112.69
    tetrachloromethane 180.54
    n-pentyl acetate 176.69
    transcutol 966.48
    n-heptanol 205.17
    ethylbenzene 105.61
    MIBK 163.81
    2-propoxyethanol 503.06
    tert-butanol 548.18
    MTBE 281.43
    2-butoxyethanol 247.93
    propionic acid 325.31
    o-xylene 116.35
    formic acid 116.2
    diethyl ether 297.87
    m-xylene 121.26
    p-xylene 125.54
    chlorobenzene 214.16
    dimethyl carbonate 72.6
    n-octane 44.91
    formamide 116.47
    cyclopentanone 498.02
    2-pentanone 265.23
    anisole 187.14
    cyclopentyl methyl ether 326.37
    gamma-butyrolactone 486.57
    1-methoxy-2-propanol 380.76
    pyridine 356.92
    3-pentanone 167.92
    furfural 414.58
    n-dodecane 38.19
    diethylene glycol 348.99
    diisopropyl ether 101.41
    tert-amyl alcohol 393.96
    acetylacetone 238.22
    n-hexadecane 41.97
    acetophenone 163.18
    methyl propionate 174.28
    isopentyl acetate 289.04
    trichloroethylene 622.89
    n-nonanol 208.56
    cyclohexanol 449.61
    benzyl alcohol 169.68
    2-ethylhexanol 319.05
    isooctanol 152.07
    dipropyl ether 278.53
    1,2-dichlorobenzene 202.62
    ethyl lactate 106.39
    propylene carbonate 289.18
    n-methylformamide 222.99
    2-pentanol 297.43
    n-pentane 148.35
    1-propoxy-2-propanol 411.74
    1-methoxy-2-propyl acetate 250.64
    2-(2-methoxypropoxy) propanol 294.43
    mesitylene 87.7
    ε-caprolactone 393.25
    p-cymene 114.0
    epichlorohydrin 448.12
    1,1,1-trichloroethane 403.38
    2-aminoethanol 288.61
    morpholine-4-carbaldehyde 471.46
    sulfolane 589.81
    2,2,4-trimethylpentane 53.17
    2-methyltetrahydrofuran 539.3
    n-hexyl acetate 317.33
    isooctane 47.37
    2-(2-butoxyethoxy)ethanol 362.67
    sec-butyl acetate 105.86
    tert-butyl acetate 172.31
    decalin 75.14
    glycerin 269.68
    diglyme 512.43
    acrylic acid 262.15
    isopropyl myristate 137.91
    n-butyric acid 437.87
    acetyl acetate 144.17
    di(2-ethylhexyl) phthalate 141.04
    ethyl propionate 134.88
    nitromethane 395.82
    1,2-diethoxyethane 306.47
    benzonitrile 250.96
    trioctyl phosphate 111.49
    1-bromopropane 318.16
    gamma-valerolactone 535.11
    n-decanol 154.11
    triethyl phosphate 113.37
    4-methyl-2-pentanol 166.63
    propionitrile 268.66
    vinylene carbonate 260.16
    1,1,2-trichlorotrifluoroethane 369.07
    DMS 178.81
    cumene 86.94
    2-octanol 152.77
    2-hexanone 208.45
    octyl acetate 181.51
    limonene 205.19
    1,2-dimethoxyethane 428.45
    ethyl orthosilicate 109.77
    tributyl phosphate 133.05
    diacetone alcohol 241.49
    N,N-dimethylaniline 146.3
    acrylonitrile 277.84
    aniline 201.75
    1,3-propanediol 336.6
    bromobenzene 226.3
    dibromomethane 533.14
    1,1,2,2-tetrachloroethane 548.77
    2-methyl-cyclohexyl acetate 196.14
    tetrabutyl urea 172.68
    diisobutyl methanol 156.75
    2-phenylethanol 232.79
    styrene 132.56
    dioctyl adipate 197.75
    dimethyl sulfate 127.82
    ethyl butyrate 203.34
    methyl lactate 138.49
    butyl lactate 171.35
    diethyl carbonate 143.59
    propanediol butyl ether 308.73
    triethyl orthoformate 155.15
    p-tert-butyltoluene 113.15
    methyl 4-tert-butylbenzoate 210.03
    morpholine 634.03
    tert-butylamine 412.59
    n-dodecanol 122.59
    dimethoxymethane 256.07
    ethylene carbonate 216.46
    cyrene 197.27
    2-ethoxyethyl acetate 204.29
    2-ethylhexyl acetate 230.33
    1,2,4-trichlorobenzene 229.47
    4-methylpyridine 338.08
    dibutyl ether 240.71
    2,6-dimethyl-4-heptanol 156.75
    DEF 278.74
    dimethyl isosorbide 400.66
    tetrachloroethylene 352.33
    eugenol 207.46
    triacetin 265.64
    span 80 335.66
    1,4-butanediol 149.95
    1,1-dichloroethane 408.08
    2-methyl-1-pentanol 240.49
    methyl formate 159.47
    2-methyl-1-butanol 325.36
    n-decane 57.66
    butyronitrile 353.34
    3,7-dimethyl-1-octanol 224.7
    1-chlorooctane 159.13
    1-chlorotetradecane 72.55
    n-nonane 62.67
    undecane 45.6
    tert-butylcyclohexane 73.88
    cyclooctane 66.0
    cyclopentanol 442.72
    tetrahydropyran 614.04
    tert-amyl methyl ether 211.38
    2,5,8-trioxanonane 415.08
    1-hexene 297.56
    2-isopropoxyethanol 192.35
    2,2,2-trifluoroethanol 105.34
    methyl butyrate 191.35

    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

Botanical

Name CAS Botanical Proportion
Mentha spicata (Cuba) Chemotype Mentha spicata L., fam. Lamiaceae (Labiatae) 0.1%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 1.0%
Carob bean powder 2a raw 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.01%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.08%