Isophorone

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  • Identifiers

    CAS number
    78-59-1

    Molecular formula
    C9H14O

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

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

    Retention indicies (RI)

    • DB5: 1118.0
    • Carbowax: 1582.0

  • Odor profile

    Fruity 76.5%
    Woody 72.25%
    Sweet 71.13%
    Mint 64.98%
    Tobacco 60.32%
    Green 60.24%
    Camphoreous 51.6%
    Herbal 47.35%
    Spicy 43.47%
    Musty 39.79%

    Scent© AI

    Odor threshold>

    • Odor Threshold Low: 0.19 [mmHg]. Odor Threshold High: 0.53 [mmHg]. Detection odor threshold from AIHA (mean = 0.19 ppm)
    • Odor detection in air= 2.00 ppm. Purity not specified.
    • Odor recognition in air= 5.40 ppm. Purity not specified.
    • 1 mg/cu m (odor low); 50 mg/cu m (odor high)

  • Properties

    XLogP3-AA
    1.6

    Molecular weight
    138.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • 18 °F (NTP, 1992)
    • -8.1 °C
    • -8 °C
    • 17 °F

    Boiling point

    • 419.4 °F at 760 mmHg (NTP, 1992)
    • 215.32 °C
    • 213.00 to 215.00 °C. @ 760.00 mm Hg
    • 215 °C
    • 419.4 °F
    • 419 °F

    Flash point est.
    70.53 ˚C

    Flash point expt.

    • 184 °F (NTP, 1992)
    • 84 °C
    • 184 °F (84 °C) CLOSED CUP
    • 84 °C c.c.
    • 184 °F

    Solubility expt.

    • 0.1 to 1 mg/mL at 64 °F (NTP, 1992)
    • Soluble in ether, acetone, alcohol
    • Has high solvent power for vinyl resins, cellulose esters, ether, and many substances soluble with difficulty in other solvents.
    • In water, 12,000 mg/l @ 25 °C.
    • 12 mg/mL at 25 °C
    • Solubility in water, g/100ml at 25 °C: 1.2
    • slightly soluble in water; soluble in ether and acetone
    • Miscible at room temperature (in ethanol)
    • 1%

  • Synonyms

    • ISOPHORONE
    • 78-59-1
    • 3,5,5-Trimethylcyclohex-2-en-1-one
    • Isoacetophorone
    • Isoforone
    • 3,5,5-Trimethyl-2-cyclohexen-1-one
    • Isooctopherone
    • Isoforon
    • Izoforon
    • 3,5,5-Trimethylcyclohex-2-enone
    • alpha-Isophorone
    • 2-Cyclohexen-1-one, 3,5,5-trimethyl-
    • Isophoron
    • .alpha.-Isophoron
    • 1,1,3-Trimethyl-3-cyclohexene-5-one
    • .alpha.-Isophorone
    • Caswell No. 506
    • 3,5,5-Trimethyl-2-cyclohexenone
    • FEMA No. 3553
    • NCI-C55618
    • 3,5,5-Trimethyl-2-cyclohexen-1-on
    • CCRIS 1353
    • HSDB 619
    • ISOPHORONE, REAG
    • NSC 403657
    • a-Isophorone
    • UNII-2BR99VR6WA
    • EINECS 201-126-0
    • 2BR99VR6WA
    • 3,5,5-Trimetil-2-cicloesen-1-one
    • 3,5,5-Trimethylcyclohexenone
    • Isophorone, 97%
    • EPA Pesticide Chemical Code 047401
    • BRN 1280721
    • ISOACETOPHORON
    • nchem.180-comp3
    • 3,5,5-Trimethylcyclohexen one
    • DTXSID8020759
    • CHEBI:34800
    • AI3-00046
    • ISOPHORONE [MI]
    • ISOPHORONE [FHFI]
    • ISOPHORONE [HSDB]
    • 1,5,5-Trimethyl-1-cyclohexen-3-one
    • NSC-403657
    • 3,5,5-Trimethyl-2-cyclohexene-1-one
    • DTXCID40759
    • FEMA 3553
    • NSC4881
    • EC 201-126-0
    • 4-07-00-00165 (Beilstein Handbook Reference)
    • 3,5,5-Trimethylcyclohexen-2-one-1
    • 3,3,5-Trimethyl-2-cyclohexen-1-one
    • 3,5,5-trimethylcyclohex-2-ene-1-one
    • 1,1, 3-Trimethyl-3-cyclohexene-5-one
    • 3,5, 5-Trimethyl-2-cyclohexene-1-one
    • 1,3,3-TRIMETHYLCYLOHEXEN-5-ONE
    • 1,5,5-TRIMETHYL-3-OXOCYCLOHEXENE
    • Izoforon [Polish]
    • 3,5-Trimethyl-2-cyclohexenone
    • Isoforone [Italian]
    • 3,5-Trimetil-2-cicloesen-1-one
    • 3,5-Trimethyl-2-cyclohexen-1-one
    • 1,3-Trimethyl-3-cyclohexene-5-one
    • 3,5-Trimethyl-2-cyclohexene-1-one
    • WLN: L6V BUTJ C1 D1 D1
    • 2-Cyclohexen-1-one,5,5-trimethyl-
    • CAS-78-59-1
    • 3,5-Trimethyl-2-cyclohexen-1-on (GERMAN, DUTCH)
    • alpha -isophoron
    • alpha -isophorone
    • 3,5,5-Trimetil-2-cicloesen-1-one [Italian]
    • cyclohexane-1-one
    • Caswell no 506
    • MFCD00001584
    • 3,5,5-Trimethyl-2-cyclohexen-1-on [German, Dutch]
    • 3,5,5-Trimethyl-2-cyclo-hexen-1-one
    • Isophorone (ACGIH:OSHA)
    • Pesticide Code: 047401
    • SCHEMBL22522
    • Isophorone, >=97%, FG
    • 3,5,5Trimethyl2cyclohexenone
    • 3,5,5Trimetil2cicloesen1one
    • BIDD:ER0627
    • 3,5,5Trimethyl2cyclohexen1on
    • Isophorone, analytical standard
    • 3,5,5Trimethyl2cyclohexen1one
    • 1,1,3Trimethyl3cyclohexene5one
    • CHEMBL1882894
    • 3,5,5-TRIMETHYL-2-
    • 2Cyclohexen1one, 3,5,5trimethyl
    • 3,5,5-trimethyl-cyclohex-2-enone
    • HY-Y0932
    • NSC-4881
    • Tox21_202312
    • Tox21_300050
    • BBL027346
    • NSC403657
    • s2998
    • STK801792
    • AKOS000120392
    • AKOS025243269
    • 3,3,5-Trimethyl-5-cyclohexen-1-one
    • 3,5,5-trimethylcyclohexa-2-en-1-one
    • 3,3,5-trimethyl-cyclohex-5-en-1-one
    • 3,5,5-trimethyl-cyclohex-2-en-1-one
    • NCGC00164006-01
    • NCGC00164006-02
    • NCGC00164006-03
    • NCGC00254115-01
    • NCGC00259861-01
    • 3,3,5-trimethyl-cyclohex-5 -en-1-one
    • AC-10580
    • DA-64558
    • FI180271
    • VS-08530
    • Isophorone, Vetec(TM) reagent grade, 97%
    • CS-0015924
    • I0151
    • NS00005755
    • 3,5,5-TRIMETHYL-5-CYCLOHEXEN-1-ONE
    • EN300-20384
    • D72515
    • Q415519
    • F0001-2053
    • Z104477948

  • Applications

    Isophorone (CAS 78-59-1) is an unsaturated cyclic ketone with medium volatility that functions mainly as a high-performance solvent for acrylic, alkyd, polyester, nitrocellulose and vinyl resins, providing strong solvency, controlled evaporation and a high boiling point; it is incorporated into industrial, wood and automotive coatings, printing inks, adhesives, metal degreasers, mold-release agents and floor finishes, where it promotes flow and leveling, gloss, corrosion resistance, chemical resistance and UV durability; additionally, Isophorone is a key intermediate in the manufacture of Isophorone diisocyanate (IPDI) and Isophorone diamine (IPDA) for polyurethane coatings, epoxy curing agents, high-solids marine and protective paints, specialty polymer additives, selective herbicides, plasticizers, as well as certain fragrance, flavor and pharmaceutical ingredients.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 843.03
    methanol 1166.28
    isopropanol 619.26
    water 8.17
    ethyl acetate 661.89
    n-propanol 740.97
    acetone 725.52
    n-butanol 668.82
    acetonitrile 709.56
    DMF 644.44
    toluene 394.11
    isobutanol 525.52
    1,4-dioxane 1006.03
    methyl acetate 647.16
    THF 1616.41
    2-butanone 615.0
    n-pentanol 413.4
    sec-butanol 567.33
    n-hexane 324.0
    ethylene glycol 214.72
    NMP 783.61
    cyclohexane 373.95
    DMSO 343.28
    n-butyl acetate 566.12
    n-octanol 387.6
    chloroform 1253.09
    n-propyl acetate 318.25
    acetic acid 901.39
    dichloromethane 834.38
    cyclohexanone 913.94
    propylene glycol 295.06
    isopropyl acetate 428.17
    DMAc 474.3
    2-ethoxyethanol 384.81
    isopentanol 508.71
    n-heptane 254.06
    ethyl formate 450.71
    1,2-dichloroethane 531.31
    n-hexanol 1088.37
    2-methoxyethanol 711.61
    isobutyl acetate 228.51
    tetrachloromethane 275.99
    n-pentyl acetate 303.65
    transcutol 1112.19
    n-heptanol 342.82
    ethylbenzene 202.49
    MIBK 396.21
    2-propoxyethanol 957.86
    tert-butanol 682.43
    MTBE 591.36
    2-butoxyethanol 391.29
    propionic acid 660.69
    o-xylene 252.99
    formic acid 365.57
    diethyl ether 767.88
    m-xylene 328.2
    p-xylene 234.24
    chlorobenzene 405.31
    dimethyl carbonate 218.09
    n-octane 77.25
    formamide 245.62
    cyclopentanone 921.66
    2-pentanone 607.48
    anisole 307.88
    cyclopentyl methyl ether 923.39
    gamma-butyrolactone 1063.47
    1-methoxy-2-propanol 626.6
    pyridine 603.15
    3-pentanone 434.23
    furfural 658.09
    n-dodecane 57.96
    diethylene glycol 528.18
    diisopropyl ether 308.25
    tert-amyl alcohol 543.6
    acetylacetone 513.93
    n-hexadecane 64.14
    acetophenone 241.43
    methyl propionate 491.1
    isopentyl acetate 466.23
    trichloroethylene 904.3
    n-nonanol 312.29
    cyclohexanol 723.96
    benzyl alcohol 250.29
    2-ethylhexanol 506.85
    isooctanol 241.22
    dipropyl ether 474.73
    1,2-dichlorobenzene 315.18
    ethyl lactate 173.58
    propylene carbonate 573.33
    n-methylformamide 466.68
    2-pentanol 511.59
    n-pentane 293.02
    1-propoxy-2-propanol 631.45
    1-methoxy-2-propyl acetate 522.3
    2-(2-methoxypropoxy) propanol 338.44
    mesitylene 221.8
    ε-caprolactone 811.84
    p-cymene 173.04
    epichlorohydrin 909.4
    1,1,1-trichloroethane 682.56
    2-aminoethanol 364.68
    morpholine-4-carbaldehyde 738.32
    sulfolane 738.02
    2,2,4-trimethylpentane 106.97
    2-methyltetrahydrofuran 1192.92
    n-hexyl acetate 584.91
    isooctane 107.81
    2-(2-butoxyethoxy)ethanol 504.36
    sec-butyl acetate 242.64
    tert-butyl acetate 477.45
    decalin 137.84
    glycerin 325.5
    diglyme 674.77
    acrylic acid 542.58
    isopropyl myristate 198.51
    n-butyric acid 744.23
    acetyl acetate 418.19
    di(2-ethylhexyl) phthalate 167.15
    ethyl propionate 307.64
    nitromethane 841.31
    1,2-diethoxyethane 417.41
    benzonitrile 369.63
    trioctyl phosphate 145.66
    1-bromopropane 556.61
    gamma-valerolactone 1000.82
    n-decanol 227.82
    triethyl phosphate 148.69
    4-methyl-2-pentanol 302.24
    propionitrile 574.02
    vinylene carbonate 479.65
    1,1,2-trichlorotrifluoroethane 540.33
    DMS 340.49
    cumene 154.19
    2-octanol 235.34
    2-hexanone 361.52
    octyl acetate 262.92
    limonene 295.64
    1,2-dimethoxyethane 560.78
    ethyl orthosilicate 157.36
    tributyl phosphate 181.85
    diacetone alcohol 461.02
    N,N-dimethylaniline 201.56
    acrylonitrile 553.62
    aniline 386.65
    1,3-propanediol 449.49
    bromobenzene 377.52
    dibromomethane 681.93
    1,1,2,2-tetrachloroethane 707.58
    2-methyl-cyclohexyl acetate 276.2
    tetrabutyl urea 198.89
    diisobutyl methanol 222.0
    2-phenylethanol 375.57
    styrene 212.33
    dioctyl adipate 224.19
    dimethyl sulfate 251.84
    ethyl butyrate 337.65
    methyl lactate 252.82
    butyl lactate 249.28
    diethyl carbonate 210.92
    propanediol butyl ether 395.94
    triethyl orthoformate 233.29
    p-tert-butyltoluene 182.63
    methyl 4-tert-butylbenzoate 302.86
    morpholine 1058.25
    tert-butylamine 530.02
    n-dodecanol 175.1
    dimethoxymethane 575.87
    ethylene carbonate 433.67
    cyrene 247.74
    2-ethoxyethyl acetate 364.45
    2-ethylhexyl acetate 369.26
    1,2,4-trichlorobenzene 349.92
    4-methylpyridine 651.59
    dibutyl ether 351.88
    2,6-dimethyl-4-heptanol 222.0
    DEF 505.24
    dimethyl isosorbide 491.97
    tetrachloroethylene 494.35
    eugenol 263.89
    triacetin 339.22
    span 80 350.27
    1,4-butanediol 181.41
    1,1-dichloroethane 696.25
    2-methyl-1-pentanol 323.62
    methyl formate 414.28
    2-methyl-1-butanol 499.16
    n-decane 99.67
    butyronitrile 635.52
    3,7-dimethyl-1-octanol 339.92
    1-chlorooctane 262.77
    1-chlorotetradecane 108.87
    n-nonane 110.81
    undecane 73.37
    tert-butylcyclohexane 132.54
    cyclooctane 165.44
    cyclopentanol 665.27
    tetrahydropyran 1181.19
    tert-amyl methyl ether 467.25
    2,5,8-trioxanonane 441.8
    1-hexene 518.17
    2-isopropoxyethanol 283.23
    2,2,2-trifluoroethanol 293.2
    methyl butyrate 369.85

    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 1 8022-19-3 Crocus sativus L., fam. Iridaceae 1.8%
Artemisia judaica (Israel) 1 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 4.52%
Artemisia judaica (Egypt) 1 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 2.86%
Artemisia judaica (Egypt) 2 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 1.85%
Saffron 2 8022-19-3 Crocus sativus L., fam. Iridaceae 8.79%
Patchouli (China) 1 8014-09-3 Pogostemon cablin Benth., fam. Lamiaceae (Labiatae) 0.03%
Averrhoa bilimbi fruit (Malaysia) Averrhoa bilimbi L., fam. Oxalidaceae 0.1%
Acacia confusa flower (China) Acacia confusa Merr., fam. Mimosaceae (Leguminosae) 0.1%
Fitweed leaf Eryngium foetidum L., fam. Apiaceae (Umbelliferae) 0.05%
Fitweed root Eryngium foetidum L., fam. Apiaceae (Umbelliferae) 0.23%
Colocasia esculenta (Taro) Colocasia esculenta (L.) Schott, fam. Araceae 0.3%
Mullilam leaf (India) Zanthoxylum rhetsa D.C. syn. Z. limonella (Dennst.) Alston, fam. Rutaceae 0.1%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.4%
Artemisia sieberi (Iran) Artemisia sieberi (Iran) 0.3%
Cordia nitida fruit Cordia nitida Vahl., fam. Borraginaceae 0.5%
Artemisia diffusa (Iran) 1 Artemisia diffusa Krasch. ex Poljak., fam. Asteraceae (Compositae) 0.8%
Myrtle leaf (Turkey) 2 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.05%
Artemisia barrelieri Artemisia barrelieri Besser, fam. Asteraceae (Compositae) 0.4%
Prostanthera staurophylla Prostanthera staurophylla F. Muell., fam. Lamiaceae (Labiatae) 0.6%
Catharanthus roseus marcs Catharanthus roseus (L.) G. Don, fam. Apocynaceae 0.2%
Lemongrass (Cuba) 8007-02-1 Cymbopogon citratus (DC) Stapf (C. flexuosus), fam. Poaceae (Gramineae) 0.01%