Phorone

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  • Identifiers

    CAS number
    504-20-1

    Molecular formula
    C9H14O

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

  • Odor profile

    Mint 65.56%
    Herbal 64.58%
    Green 58.9%
    Sweet 56.01%
    Woody 46.61%
    Spicy 45.59%
    Camphoreous 45.14%
    Vegetable 43.35%
    Earthy 40.66%
    Pungent 40.04%

    Scent© AI

  • Properties

    XLogP3-AA
    2.8

    Molecular weight
    138.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • 28 °C

    Boiling point

    • 198 °C

    Flash point est.
    69.48 ˚C

    Flash point expt.

    • 185 °F (NFPA, 2010)
    • 85 °C o.c.

    Solubility expt.

    • Solubility in water: poor

  • Synonyms

    • 2,6-Dimethyl-2,5-heptadien-4-one
    • 504-20-1
    • PHORONE
    • 2,6-Dimethylhepta-2,5-dien-4-one
    • Diisopropylidene acetone
    • Foron
    • Diisobutenyl ketone
    • 2,5-Heptadien-4-one, 2,6-dimethyl-
    • Phoron
    • Phoron [German]
    • s-Diisopropylidene acetone
    • diisopropylideneacetone
    • sym-Diisopropylidene acetone
    • NSC 38718
    • 2,6-dimethyl-hepta-2,5-dien-4-one
    • CCRIS 4350
    • EINECS 207-986-3
    • 8F20OEI0MV
    • 2,6-Dimethyl-2,5-heptadiene-4-one
    • BRN 1699751
    • DTXSID1021584
    • CHEBI:35572
    • AI3-00047
    • PHORONE [MI]
    • MFCD00008901
    • NSC-38718
    • DTXCID101584
    • 4-01-00-03564 (Beilstein Handbook Reference)
    • 2,5-heptadien-4-one
    • WLN: 1Y1&U1V1UY1&1
    • UNII-8F20OEI0MV
    • Diisobutenylketone
    • symDiisopropylidene acetone
    • 2,6Dimethyl2,5heptadien4one
    • 2,6Dimethylhepta2,5dien4one
    • SCHEMBL157728
    • CHEMBL2766015
    • 2,5Heptadien4one, 2,6dimethyl
    • NSC38718
    • Tox21_201097
    • BBL100361
    • NSC403517
    • STL554155
    • AKOS015841777
    • CS-W018571
    • FD33562
    • GS-4453
    • NSC-403517
    • NCGC00248921-01
    • NCGC00258649-01
    • 2 pound not6-dimethyl-5-heptadien-4-one
    • AC-37908
    • CAS-504-20-1
    • SY026937
    • DB-116500
    • 2,6-Dimethyl-2,5-heptadien-4-one, 95%
    • NS00022246
    • 2,6-DIMETHYL-2,5-HEPTADIEEN-4-ONE
    • EN300-125149
    • F12420
    • Q612199
    • InChI=1/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H
    • 2,6-Dimethylhepta-2,5-dien-4-one; Phorone; 2,6-Dimethyl-2,5-heptadien-4-one
    • 207-986-3

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 269.2
    methanol 308.77
    isopropanol 246.22
    water 3.23
    ethyl acetate 193.91
    n-propanol 234.49
    acetone 257.24
    n-butanol 258.86
    acetonitrile 250.72
    DMF 318.29
    toluene 174.31
    isobutanol 199.04
    1,4-dioxane 444.44
    methyl acetate 187.36
    THF 776.76
    2-butanone 208.05
    n-pentanol 162.33
    sec-butanol 242.88
    n-hexane 253.07
    ethylene glycol 74.92
    NMP 488.91
    cyclohexane 365.38
    DMSO 162.97
    n-butyl acetate 238.44
    n-octanol 229.88
    chloroform 887.74
    n-propyl acetate 141.43
    acetic acid 349.54
    dichloromethane 481.79
    cyclohexanone 439.26
    propylene glycol 140.21
    isopropyl acetate 131.77
    DMAc 273.32
    2-ethoxyethanol 131.24
    isopentanol 199.3
    n-heptane 240.05
    ethyl formate 180.93
    1,2-dichloroethane 246.21
    n-hexanol 371.07
    2-methoxyethanol 258.75
    isobutyl acetate 114.96
    tetrachloromethane 208.87
    n-pentyl acetate 147.8
    transcutol 342.87
    n-heptanol 176.79
    ethylbenzene 145.95
    MIBK 144.35
    2-propoxyethanol 307.82
    tert-butanol 312.43
    MTBE 207.63
    2-butoxyethanol 174.6
    propionic acid 230.55
    o-xylene 135.89
    formic acid 103.65
    diethyl ether 209.62
    m-xylene 146.07
    p-xylene 179.7
    chlorobenzene 227.28
    dimethyl carbonate 100.12
    n-octane 87.37
    formamide 97.86
    cyclopentanone 456.13
    2-pentanone 199.67
    anisole 193.68
    cyclopentyl methyl ether 366.71
    gamma-butyrolactone 468.52
    1-methoxy-2-propanol 233.56
    pyridine 319.78
    3-pentanone 163.63
    furfural 389.62
    n-dodecane 69.49
    diethylene glycol 200.66
    diisopropyl ether 96.6
    tert-amyl alcohol 271.72
    acetylacetone 205.84
    n-hexadecane 73.59
    acetophenone 174.14
    methyl propionate 170.64
    isopentyl acetate 213.13
    trichloroethylene 498.92
    n-nonanol 203.57
    cyclohexanol 352.38
    benzyl alcohol 151.95
    2-ethylhexanol 246.29
    isooctanol 139.37
    dipropyl ether 257.83
    1,2-dichlorobenzene 219.99
    ethyl lactate 120.6
    propylene carbonate 387.82
    n-methylformamide 165.62
    2-pentanol 197.22
    n-pentane 180.1
    1-propoxy-2-propanol 280.44
    1-methoxy-2-propyl acetate 207.87
    2-(2-methoxypropoxy) propanol 211.42
    mesitylene 114.77
    ε-caprolactone 371.49
    p-cymene 141.96
    epichlorohydrin 362.28
    1,1,1-trichloroethane 385.62
    2-aminoethanol 148.01
    morpholine-4-carbaldehyde 360.41
    sulfolane 476.06
    2,2,4-trimethylpentane 81.05
    2-methyltetrahydrofuran 473.62
    n-hexyl acetate 272.11
    isooctane 63.08
    2-(2-butoxyethoxy)ethanol 255.13
    sec-butyl acetate 107.92
    tert-butyl acetate 170.07
    decalin 136.76
    glycerin 146.69
    diglyme 331.21
    acrylic acid 208.91
    isopropyl myristate 152.36
    n-butyric acid 309.97
    acetyl acetate 166.01
    di(2-ethylhexyl) phthalate 141.06
    ethyl propionate 152.38
    nitromethane 302.43
    1,2-diethoxyethane 174.14
    benzonitrile 220.75
    trioctyl phosphate 113.84
    1-bromopropane 249.55
    gamma-valerolactone 461.49
    n-decanol 162.23
    triethyl phosphate 137.33
    4-methyl-2-pentanol 120.39
    propionitrile 210.22
    vinylene carbonate 314.11
    1,1,2-trichlorotrifluoroethane 320.22
    DMS 179.05
    cumene 115.94
    2-octanol 151.54
    2-hexanone 167.52
    octyl acetate 193.04
    limonene 211.21
    1,2-dimethoxyethane 272.62
    ethyl orthosilicate 133.55
    tributyl phosphate 135.61
    diacetone alcohol 202.68
    N,N-dimethylaniline 164.53
    acrylonitrile 206.39
    aniline 188.41
    1,3-propanediol 188.18
    bromobenzene 226.2
    dibromomethane 415.8
    1,1,2,2-tetrachloroethane 468.01
    2-methyl-cyclohexyl acetate 226.97
    tetrabutyl urea 171.18
    diisobutyl methanol 150.65
    2-phenylethanol 203.35
    styrene 152.75
    dioctyl adipate 205.1
    dimethyl sulfate 131.32
    ethyl butyrate 207.47
    methyl lactate 133.58
    butyl lactate 161.77
    diethyl carbonate 174.04
    propanediol butyl ether 207.66
    triethyl orthoformate 172.13
    p-tert-butyltoluene 150.87
    methyl 4-tert-butylbenzoate 220.51
    morpholine 460.73
    tert-butylamine 269.79
    n-dodecanol 135.01
    dimethoxymethane 222.16
    ethylene carbonate 262.31
    cyrene 209.34
    2-ethoxyethyl acetate 143.07
    2-ethylhexyl acetate 185.41
    1,2,4-trichlorobenzene 245.96
    4-methylpyridine 308.72
    dibutyl ether 227.65
    2,6-dimethyl-4-heptanol 150.65
    DEF 219.94
    dimethyl isosorbide 359.45
    tetrachloroethylene 308.89
    eugenol 200.64
    triacetin 215.44
    span 80 284.1
    1,4-butanediol 86.04
    1,1-dichloroethane 319.25
    2-methyl-1-pentanol 154.17
    methyl formate 155.28
    2-methyl-1-butanol 210.29
    n-decane 103.57
    butyronitrile 270.82
    3,7-dimethyl-1-octanol 199.06
    1-chlorooctane 190.93
    1-chlorotetradecane 103.22
    n-nonane 113.62
    undecane 82.53
    tert-butylcyclohexane 128.48
    cyclooctane 139.05
    cyclopentanol 366.97
    tetrahydropyran 522.09
    tert-amyl methyl ether 188.21
    2,5,8-trioxanonane 278.68
    1-hexene 290.65
    2-isopropoxyethanol 106.53
    2,2,2-trifluoroethanol 129.14
    methyl butyrate 198.9

    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