3-Hepten-2-one

  • Identifiers

    CAS number
    1119-44-4

    Molecular formula
    C7H12O

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

    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 Well soluble in IAA, DEP, MMB

    Molecular weight
    112.17 g/mol

    Vapor pressure est.

    • 2.053 hPa @ 20°C
    • 2.8875 hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    162°C

    Boiling point expt.

    • 63.00 °C. @ 13.00 mm Hg

    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)-
NaN -Infinity

IFRA Standard 51

Recommendation
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%