Beta-Isophorone

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    471-01-2

    Molecular formula
    C9H14O

    SMILES
    CC1=CC(CC(=O)C1)(C)C

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

    Retention indicies (RI)

    • Carbowax: 1420.0

  • Odor profile

    Woody 66.96%
    Mint 61.13%
    Sweet 57.78%
    Green 56.88%
    Tobacco 55.48%
    Herbal 54.93%
    Camphoreous 52.77%
    Fruity 44.76%
    Spicy 42.11%
    Citrus 39.35%

    Scent© AI

  • Properties

    XLogP3-AA
    1.6

    Molecular weight
    138.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    190°C

    Flash point est.
    70.51 ˚C

  • Synonyms

    • beta-Isophorone
    • 3,5,5-Trimethylcyclohex-3-en-1-one
    • 471-01-2
    • beta-Phorone
    • 3,5,5-TRIMETHYL-3-CYCLOHEXEN-1-ONE
    • .beta.-Isophorone
    • 3-Cyclohexen-1-one, 3,5,5-trimethyl-
    • b-Isophorone
    • b-Phorone
    • Crocusatin E
    • .beta-Isophorone
    • .beta.-Phorone
    • EINECS 207-434-1
    • UNII-R817UQW62V
    • R817UQW62V
    • AI3-33979
    • DTXSID90197034
    • EC 207-434-1
    • 3,5,5-Trimethylcyclohex-3-enone
    • 3,5,5-Trimethyl-3-cyclohexene-1-one
    • beta -phorone
    • beta -isophorone
    • 3,3,5-Trimethyl-cyclohex-4-en-1-one
    • SCHEMBL4359239
    • DTXCID00119525
    • CHEBI:193728
    • A1H13
    • AKOS006277685
    • 3,5,5-trimethylcyclohexa-3-en-1-one
    • 3,5,5-Trimethyl-3-cyclohexen-1-one #
    • NS00003022
    • Q27287939

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 918.07
    methanol 1212.14
    isopropanol 708.23
    water 11.8
    ethyl acetate 737.06
    n-propanol 805.38
    acetone 810.71
    n-butanol 746.5
    acetonitrile 808.26
    DMF 747.83
    toluene 468.92
    isobutanol 601.04
    1,4-dioxane 1103.82
    methyl acetate 715.93
    THF 1656.62
    2-butanone 676.35
    n-pentanol 468.66
    sec-butanol 657.73
    n-hexane 368.19
    ethylene glycol 244.91
    NMP 898.73
    cyclohexane 430.97
    DMSO 382.62
    n-butyl acetate 565.37
    n-octanol 425.64
    chloroform 1361.84
    n-propyl acetate 338.9
    acetic acid 984.71
    dichloromethane 904.47
    cyclohexanone 980.22
    propylene glycol 323.6
    isopropyl acetate 477.39
    DMAc 585.91
    2-ethoxyethanol 437.78
    isopentanol 569.81
    n-heptane 278.22
    ethyl formate 490.29
    1,2-dichloroethane 569.46
    n-hexanol 1125.65
    2-methoxyethanol 793.81
    isobutyl acetate 237.6
    tetrachloromethane 316.38
    n-pentyl acetate 328.05
    transcutol 1193.74
    n-heptanol 360.21
    ethylbenzene 224.24
    MIBK 428.76
    2-propoxyethanol 983.12
    tert-butanol 769.68
    MTBE 659.15
    2-butoxyethanol 411.81
    propionic acid 717.76
    o-xylene 295.26
    formic acid 406.81
    diethyl ether 865.11
    m-xylene 373.62
    p-xylene 259.91
    chlorobenzene 434.27
    dimethyl carbonate 244.79
    n-octane 83.59
    formamide 275.44
    cyclopentanone 973.54
    2-pentanone 663.51
    anisole 330.6
    cyclopentyl methyl ether 1009.85
    gamma-butyrolactone 1106.34
    1-methoxy-2-propanol 663.98
    pyridine 649.34
    3-pentanone 501.14
    furfural 685.22
    n-dodecane 63.28
    diethylene glycol 558.43
    diisopropyl ether 342.68
    tert-amyl alcohol 616.64
    acetylacetone 570.12
    n-hexadecane 70.0
    acetophenone 265.15
    methyl propionate 565.83
    isopentyl acetate 453.47
    trichloroethylene 978.31
    n-nonanol 333.91
    cyclohexanol 805.88
    benzyl alcohol 274.9
    2-ethylhexanol 523.69
    isooctanol 252.27
    dipropyl ether 510.04
    1,2-dichlorobenzene 330.73
    ethyl lactate 179.44
    propylene carbonate 579.15
    n-methylformamide 528.49
    2-pentanol 574.21
    n-pentane 344.25
    1-propoxy-2-propanol 640.52
    1-methoxy-2-propyl acetate 523.61
    2-(2-methoxypropoxy) propanol 355.47
    mesitylene 250.26
    ε-caprolactone 864.6
    p-cymene 185.53
    epichlorohydrin 966.49
    1,1,1-trichloroethane 760.14
    2-aminoethanol 395.82
    morpholine-4-carbaldehyde 810.69
    sulfolane 766.44
    2,2,4-trimethylpentane 119.79
    2-methyltetrahydrofuran 1296.19
    n-hexyl acetate 629.91
    isooctane 112.76
    2-(2-butoxyethoxy)ethanol 519.78
    sec-butyl acetate 261.1
    tert-butyl acetate 496.86
    decalin 155.47
    glycerin 353.09
    diglyme 719.62
    acrylic acid 595.08
    isopropyl myristate 204.8
    n-butyric acid 810.73
    acetyl acetate 470.4
    di(2-ethylhexyl) phthalate 177.35
    ethyl propionate 335.32
    nitromethane 942.42
    1,2-diethoxyethane 434.02
    benzonitrile 395.63
    trioctyl phosphate 150.49
    1-bromopropane 612.18
    gamma-valerolactone 1055.9
    n-decanol 237.77
    triethyl phosphate 151.63
    4-methyl-2-pentanol 328.28
    propionitrile 612.17
    vinylene carbonate 512.34
    1,1,2-trichlorotrifluoroethane 585.5
    DMS 355.8
    cumene 170.31
    2-octanol 253.0
    2-hexanone 384.42
    octyl acetate 276.07
    limonene 313.42
    1,2-dimethoxyethane 605.3
    ethyl orthosilicate 160.13
    tributyl phosphate 183.53
    diacetone alcohol 479.08
    N,N-dimethylaniline 225.12
    acrylonitrile 607.4
    aniline 434.91
    1,3-propanediol 490.34
    bromobenzene 411.61
    dibromomethane 743.87
    1,1,2,2-tetrachloroethane 762.57
    2-methyl-cyclohexyl acetate 278.16
    tetrabutyl urea 208.26
    diisobutyl methanol 217.34
    2-phenylethanol 391.45
    styrene 232.35
    dioctyl adipate 233.62
    dimethyl sulfate 282.68
    ethyl butyrate 343.3
    methyl lactate 270.34
    butyl lactate 253.57
    diethyl carbonate 212.47
    propanediol butyl ether 412.25
    triethyl orthoformate 237.47
    p-tert-butyltoluene 193.32
    methyl 4-tert-butylbenzoate 322.67
    morpholine 1160.74
    tert-butylamine 594.25
    n-dodecanol 182.44
    dimethoxymethane 658.76
    ethylene carbonate 467.9
    cyrene 264.32
    2-ethoxyethyl acetate 388.38
    2-ethylhexyl acetate 367.61
    1,2,4-trichlorobenzene 374.36
    4-methylpyridine 721.53
    dibutyl ether 379.65
    2,6-dimethyl-4-heptanol 217.34
    DEF 583.78
    dimethyl isosorbide 502.02
    tetrachloroethylene 549.82
    eugenol 275.66
    triacetin 364.89
    span 80 364.97
    1,4-butanediol 201.28
    1,1-dichloroethane 761.38
    2-methyl-1-pentanol 365.88
    methyl formate 465.45
    2-methyl-1-butanol 573.09
    n-decane 110.51
    butyronitrile 660.45
    3,7-dimethyl-1-octanol 352.69
    1-chlorooctane 286.29
    1-chlorotetradecane 117.49
    n-nonane 122.61
    undecane 81.26
    tert-butylcyclohexane 146.76
    cyclooctane 199.83
    cyclopentanol 725.23
    tetrahydropyran 1310.63
    tert-amyl methyl ether 541.52
    2,5,8-trioxanonane 469.08
    1-hexene 564.54
    2-isopropoxyethanol 318.58
    2,2,2-trifluoroethanol 338.46
    methyl butyrate 402.07

    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
Saffron 2 8022-19-3 Crocus sativus L., fam. Iridaceae 0.32%
Fitweed leaf Eryngium foetidum L., fam. Apiaceae (Umbelliferae) 0.09%
Fitweed root Eryngium foetidum L., fam. Apiaceae (Umbelliferae) 0.35%
Eucalyptus camaldulensis (Nigeria) 2 Eucalyptus camaldulensis Dehn., var. mysore, fam. Myrtaceae 0.5%