3,5-Heptadien-2-one

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    3916-64-1

    Molecular formula
    C7H10O

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 75.4%
    Green 75.34%
    Sweet 72.14%
    Spicy 71.15%
    Herbal 60.66%
    Nutty 55.22%
    Earthy 50.18%
    Pungent 47.25%
    Vegetable 44.41%
    Cinnamon 43.93%

     

    Flavor
    Green 58.08%
    Fruity 56.08%
    Sweet 52.76%
    Spicy 40.63%
    Pungent 38.02%
    Nutty 33.47%
    Fruit 32.75%
    Fatty 30.36%
    Almond 29.91%
    Floral 29.58%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    8.36 (weak base)

    Molecular weight
    110.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    172°C

    Flash point

    • 51.49 ˚C est.

  • Synonyms

    • 2,4-Heptadien-6-one
    • 3916-64-1
    • Crotylideneacetone
    • 3,5-HEPTADIEN-2-ONE
    • (3E,5E)-hepta-3,5-dien-2-one
    • Crotonylideneacetone
    • 3,5-Heptadienone
    • 18402-90-9
    • AI3-28327
    • 3,5-Heptadien-2-one, (3E,5E)- (9CI)
    • MFCD00059238
    • SCHEMBL3132513
    • trans,trans-3,5-Heptadien-2-one
    • AKOS006230407
    • (3E,5E)-3,5-Heptadien-2-one #
    • FS-5562
    • 2,4-Heptadien-6-one (stabilized with HQ)

  • Applications

    3,5-Heptadien-2-one (CAS 3916-64-1) is primarily used as an intermediate in organic synthesis and is commonly evaluated for fragrance-related applications as an odorant component in perfumery; it may be used in cosmetics and personal care formulations as a fragrance ingredient; it can be considered for household products as a fragrance additive; in industrial manufacturing it can serve as a building block for specialty chemicals; it may function as a reactive intermediate in polymer or coatings chemistries.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 437.78
    methanol 411.97
    isopropanol 372.22
    water 2.89
    ethyl acetate 230.78
    n-propanol 314.85
    acetone 365.15
    n-butanol 325.67
    acetonitrile 292.14
    DMF 493.26
    toluene 121.95
    isobutanol 235.86
    1,4-dioxane 519.33
    methyl acetate 234.71
    THF 658.47
    2-butanone 245.12
    n-pentanol 205.81
    sec-butanol 295.87
    n-hexane 117.33
    ethylene glycol 136.57
    NMP 490.79
    cyclohexane 145.07
    DMSO 469.98
    n-butyl acetate 223.54
    n-octanol 201.75
    chloroform 769.45
    n-propyl acetate 132.27
    acetic acid 359.7
    dichloromethane 603.32
    cyclohexanone 400.29
    propylene glycol 197.63
    isopropyl acetate 135.09
    DMAc 403.61
    2-ethoxyethanol 217.67
    isopentanol 249.21
    n-heptane 113.0
    ethyl formate 155.2
    1,2-dichloroethane 271.85
    n-hexanol 350.9
    2-methoxyethanol 408.89
    isobutyl acetate 88.33
    tetrachloromethane 140.88
    n-pentyl acetate 137.41
    transcutol 827.7
    n-heptanol 143.43
    ethylbenzene 93.34
    MIBK 142.1
    2-propoxyethanol 358.52
    tert-butanol 425.03
    MTBE 246.63
    2-butoxyethanol 190.09
    propionic acid 274.63
    o-xylene 106.17
    formic acid 96.28
    diethyl ether 260.14
    m-xylene 97.99
    p-xylene 110.01
    chlorobenzene 156.12
    dimethyl carbonate 89.15
    n-octane 34.22
    formamide 122.56
    cyclopentanone 426.81
    2-pentanone 223.58
    anisole 182.1
    cyclopentyl methyl ether 287.12
    gamma-butyrolactone 446.18
    1-methoxy-2-propanol 323.92
    pyridine 286.18
    3-pentanone 165.29
    furfural 341.47
    n-dodecane 30.85
    diethylene glycol 265.2
    diisopropyl ether 88.78
    tert-amyl alcohol 332.65
    acetylacetone 229.28
    n-hexadecane 33.08
    acetophenone 150.78
    methyl propionate 187.25
    isopentyl acetate 182.69
    trichloroethylene 509.08
    n-nonanol 165.92
    cyclohexanol 326.82
    benzyl alcohol 142.52
    2-ethylhexanol 209.96
    isooctanol 108.75
    dipropyl ether 220.81
    1,2-dichlorobenzene 153.42
    ethyl lactate 99.06
    propylene carbonate 258.24
    n-methylformamide 201.18
    2-pentanol 233.88
    n-pentane 106.94
    1-propoxy-2-propanol 293.8
    1-methoxy-2-propyl acetate 199.42
    2-(2-methoxypropoxy) propanol 251.74
    mesitylene 68.29
    ε-caprolactone 318.84
    p-cymene 90.16
    epichlorohydrin 385.47
    1,1,1-trichloroethane 324.44
    2-aminoethanol 225.44
    morpholine-4-carbaldehyde 465.12
    sulfolane 501.22
    2,2,4-trimethylpentane 42.19
    2-methyltetrahydrofuran 459.06
    n-hexyl acetate 251.46
    isooctane 32.34
    2-(2-butoxyethoxy)ethanol 304.06
    sec-butyl acetate 95.5
    tert-butyl acetate 159.68
    decalin 61.89
    glycerin 221.97
    diglyme 457.91
    acrylic acid 225.52
    isopropyl myristate 118.31
    n-butyric acid 323.85
    acetyl acetate 151.33
    di(2-ethylhexyl) phthalate 112.55
    ethyl propionate 132.01
    nitromethane 364.63
    1,2-diethoxyethane 260.5
    benzonitrile 191.94
    trioctyl phosphate 90.08
    1-bromopropane 230.27
    gamma-valerolactone 452.7
    n-decanol 126.67
    triethyl phosphate 105.79
    4-methyl-2-pentanol 128.54
    propionitrile 228.12
    vinylene carbonate 224.39
    1,1,2-trichlorotrifluoroethane 314.42
    DMS 170.84
    cumene 76.48
    2-octanol 113.68
    2-hexanone 169.48
    octyl acetate 154.19
    limonene 159.6
    1,2-dimethoxyethane 385.75
    ethyl orthosilicate 99.01
    tributyl phosphate 107.27
    diacetone alcohol 214.64
    N,N-dimethylaniline 148.13
    acrylonitrile 240.89
    aniline 167.06
    1,3-propanediol 255.79
    bromobenzene 159.77
    dibromomethane 426.08
    1,1,2,2-tetrachloroethane 418.79
    2-methyl-cyclohexyl acetate 159.47
    tetrabutyl urea 144.6
    diisobutyl methanol 114.03
    2-phenylethanol 172.05
    styrene 113.43
    dioctyl adipate 174.38
    dimethyl sulfate 141.98
    ethyl butyrate 171.15
    methyl lactate 136.72
    butyl lactate 127.19
    diethyl carbonate 131.04
    propanediol butyl ether 229.9
    triethyl orthoformate 129.8
    p-tert-butyltoluene 88.76
    methyl 4-tert-butylbenzoate 187.04
    morpholine 545.05
    tert-butylamine 308.14
    n-dodecanol 101.02
    dimethoxymethane 259.41
    ethylene carbonate 185.24
    cyrene 181.13
    2-ethoxyethyl acetate 174.82
    2-ethylhexyl acetate 151.96
    1,2,4-trichlorobenzene 185.74
    4-methylpyridine 275.69
    dibutyl ether 201.83
    2,6-dimethyl-4-heptanol 114.03
    DEF 268.93
    dimethyl isosorbide 343.3
    tetrachloroethylene 263.94
    eugenol 171.94
    triacetin 245.26
    span 80 257.51
    1,4-butanediol 116.66
    1,1-dichloroethane 330.43
    2-methyl-1-pentanol 177.73
    methyl formate 151.75
    2-methyl-1-butanol 237.39
    n-decane 46.81
    butyronitrile 271.64
    3,7-dimethyl-1-octanol 173.22
    1-chlorooctane 130.89
    1-chlorotetradecane 61.25
    n-nonane 49.76
    undecane 37.05
    tert-butylcyclohexane 59.88
    cyclooctane 48.02
    cyclopentanol 328.02
    tetrahydropyran 493.22
    tert-amyl methyl ether 202.69
    2,5,8-trioxanonane 378.27
    1-hexene 215.34
    2-isopropoxyethanol 165.18
    2,2,2-trifluoroethanol 108.59
    methyl butyrate 175.17

    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
Pelargonium reniforme Pelargonium reniforme Curt., fam. Geraniaceae 0.01%