Isobutyrophenone

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  • Identifiers

    CAS number
    611-70-1

    Molecular formula
    C10H12O

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 78.47%
    Floral 62.83%
    Sweet 50.47%
    Herbal 48.62%
    Balsamic 35.55%
    Berry 34.89%
    Cherry 34.02%
    Honey 29.58%
    Green 29.51%
    Powdery 27.65%

     

    Flavor
    Fruity 37.61%
    Sweet 31.99%
    Floral 30.49%
    Green 28.91%
    Musty 26.7%
    Herbal 26.39%
    Balsam 25.13%
    Honey 22.47%
    Leaf 21.81%
    Valerian 21.01%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.18 (neutral)

    Molecular weight
    148.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    225°C

    Flash point

    • 82.38 ˚C est.

  • Synonyms

    • Isobutyrophenone
    • 611-70-1
    • 2-methyl-1-phenylpropan-1-one
    • Isopropyl phenyl ketone
    • 1-Propanone, 2-methyl-1-phenyl-
    • Isopropyl phenyl keton
    • iso-Butyrophenone
    • UNII-8L53972NTZ
    • DTXSID6048202
    • 8L53972NTZ
    • NSC 6552
    • NSC-6552
    • EINECS 210-275-0
    • 1-PHENYL-2-METHYL-1-PROPANONE
    • AI3-11204
    • DTXCID4028177
    • EC 210-275-0
    • 2-METHYL-1-PHENYLPROPANONE
    • RefChem:149124
    • 2040-14-4
    • BSMGLVDZZMBWQB-UHFFFAOYSA-N
    • InChI=1/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H
    • Phenyl isopropyl ketone
    • 2-Methylpropiophenone
    • 2-Methyl-1-phenyl-1-propanone
    • alpha-Methylpropiophenone
    • .alpha.-Methylpropiophenone
    • MFCD00008917
    • Isobutyrylbenzene
    • 2-methyl-1-phenyl-propan-1-one
    • 2-methyl-propiophenone
    • Isobutyrophenone, 97%
    • 2,2-dimethylacetophenone
    • (i-propyl)(phenyl)methanone
    • SCHEMBL163939
    • SCHEMBL689065
    • SCHEMBL689066
    • SCHEMBL1167722
    • SCHEMBL4225909
    • SCHEMBL4316411
    • CHEMBL3187314
    • NSC6552
    • Tox21_303431
    • STL280299
    • AKOS009156534
    • CS-W016333
    • NCGC00257259-01
    • AC-18371
    • AS-59733
    • CAS-611-70-1
    • I0113
    • NS00003678
    • ST50824140
    • EN300-36429
    • D78212
    • F236802
    • Q27270703
    • 611-70-1

  • Applications

    Isobutyrophenone (CAS 611-70-1) is an aromatic ketone primarily used as a synthetic intermediate in fragrance chemistry and cosmetics, where it can function as an odorant or fragrance-building block in perfumes and personal care formulations. It is also employed as a building block for the synthesis of other aromatic compounds in industrial manufacturing. In the polymers and coatings sectors, it can serve as a precursor or additive for specialty polymers, resins, and related formulations. Additionally, it may be used as a processing aid or solvent in certain manufacturing processes, or evaluated as a versatile intermediate for further chemical transformations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1608.75
    methanol 1474.97
    isopropanol 1337.26
    water 16.28
    ethyl acetate 1953.22
    n-propanol 1333.68
    acetone 3296.81
    n-butanol 1411.45
    acetonitrile 3550.59
    DMF 3402.68
    toluene 1179.55
    isobutanol 1185.5
    1,4-dioxane 2410.25
    methyl acetate 2053.21
    THF 2298.15
    2-butanone 2389.1
    n-pentanol 920.17
    sec-butanol 1250.92
    n-hexane 392.74
    ethylene glycol 310.1
    NMP 2393.15
    cyclohexane 537.91
    DMSO 1744.28
    n-butyl acetate 2118.71
    n-octanol 1100.71
    chloroform 8362.2
    n-propyl acetate 1535.86
    acetic acid 1367.64
    dichloromethane 8483.56
    cyclohexanone 3271.46
    propylene glycol 335.81
    isopropyl acetate 1014.25
    DMAc 2020.64
    2-ethoxyethanol 954.37
    isopentanol 1128.64
    n-heptane 400.48
    ethyl formate 2253.71
    1,2-dichloroethane 4180.82
    n-hexanol 1222.1
    2-methoxyethanol 1509.71
    isobutyl acetate 836.67
    tetrachloromethane 1451.69
    n-pentyl acetate 1233.22
    transcutol 2204.67
    n-heptanol 814.3
    ethylbenzene 890.99
    MIBK 1024.12
    2-propoxyethanol 1199.98
    tert-butanol 1211.5
    MTBE 1107.1
    2-butoxyethanol 944.69
    propionic acid 1343.07
    o-xylene 832.2
    formic acid 418.44
    diethyl ether 1431.4
    m-xylene 870.22
    p-xylene 1162.9
    chlorobenzene 2116.4
    dimethyl carbonate 826.52
    n-octane 222.75
    formamide 996.96
    cyclopentanone 3312.93
    2-pentanone 1970.91
    anisole 1352.19
    cyclopentyl methyl ether 1240.2
    gamma-butyrolactone 3565.12
    1-methoxy-2-propanol 1049.61
    pyridine 3012.15
    3-pentanone 1495.76
    furfural 2869.94
    n-dodecane 165.84
    diethylene glycol 678.84
    diisopropyl ether 460.12
    tert-amyl alcohol 1061.61
    acetylacetone 1684.87
    n-hexadecane 187.98
    acetophenone 1327.01
    methyl propionate 1521.13
    isopentyl acetate 1469.65
    trichloroethylene 7866.62
    n-nonanol 833.77
    cyclohexanol 1180.45
    benzyl alcohol 898.19
    2-ethylhexanol 878.23
    isooctanol 605.65
    dipropyl ether 1072.63
    1,2-dichlorobenzene 1955.16
    ethyl lactate 560.07
    propylene carbonate 2260.08
    n-methylformamide 2119.1
    2-pentanol 944.49
    n-pentane 351.12
    1-propoxy-2-propanol 997.07
    1-methoxy-2-propyl acetate 1027.48
    2-(2-methoxypropoxy) propanol 674.2
    mesitylene 592.3
    ε-caprolactone 2464.88
    p-cymene 610.85
    epichlorohydrin 3497.1
    1,1,1-trichloroethane 3970.64
    2-aminoethanol 605.7
    morpholine-4-carbaldehyde 2142.45
    sulfolane 2797.16
    2,2,4-trimethylpentane 163.52
    2-methyltetrahydrofuran 2006.01
    n-hexyl acetate 1734.97
    isooctane 136.95
    2-(2-butoxyethoxy)ethanol 927.19
    sec-butyl acetate 786.02
    tert-butyl acetate 881.76
    decalin 267.85
    glycerin 392.73
    diglyme 1906.49
    acrylic acid 1176.0
    isopropyl myristate 600.51
    n-butyric acid 1878.06
    acetyl acetate 1030.42
    di(2-ethylhexyl) phthalate 397.76
    ethyl propionate 1235.62
    nitromethane 3176.78
    1,2-diethoxyethane 1377.68
    benzonitrile 2205.29
    trioctyl phosphate 374.46
    1-bromopropane 2315.7
    gamma-valerolactone 3187.74
    n-decanol 586.65
    triethyl phosphate 515.91
    4-methyl-2-pentanol 454.64
    propionitrile 2320.67
    vinylene carbonate 2307.06
    1,1,2-trichlorotrifluoroethane 1736.39
    DMS 1015.0
    cumene 598.68
    2-octanol 678.36
    2-hexanone 1483.99
    octyl acetate 787.2
    limonene 795.29
    1,2-dimethoxyethane 2022.4
    ethyl orthosilicate 465.91
    tributyl phosphate 476.56
    diacetone alcohol 849.74
    N,N-dimethylaniline 873.22
    acrylonitrile 2936.33
    aniline 1108.25
    1,3-propanediol 945.48
    bromobenzene 2403.7
    dibromomethane 5410.29
    1,1,2,2-tetrachloroethane 5122.89
    2-methyl-cyclohexyl acetate 800.63
    tetrabutyl urea 641.8
    diisobutyl methanol 459.06
    2-phenylethanol 878.69
    styrene 1153.47
    dioctyl adipate 712.03
    dimethyl sulfate 994.92
    ethyl butyrate 1492.35
    methyl lactate 580.42
    butyl lactate 756.46
    diethyl carbonate 1034.71
    propanediol butyl ether 839.77
    triethyl orthoformate 747.36
    p-tert-butyltoluene 529.24
    methyl 4-tert-butylbenzoate 871.37
    morpholine 2238.43
    tert-butylamine 958.47
    n-dodecanol 447.11
    dimethoxymethane 1641.49
    ethylene carbonate 1948.58
    cyrene 579.99
    2-ethoxyethyl acetate 1166.82
    2-ethylhexyl acetate 1145.09
    1,2,4-trichlorobenzene 1778.85
    4-methylpyridine 2968.08
    dibutyl ether 1195.63
    2,6-dimethyl-4-heptanol 459.06
    DEF 2117.44
    dimethyl isosorbide 1124.74
    tetrachloroethylene 3458.63
    eugenol 779.47
    triacetin 1018.58
    span 80 647.38
    1,4-butanediol 437.14
    1,1-dichloroethane 4830.65
    2-methyl-1-pentanol 790.01
    methyl formate 1913.02
    2-methyl-1-butanol 1100.37
    n-decane 285.05
    butyronitrile 2792.4
    3,7-dimethyl-1-octanol 716.08
    1-chlorooctane 1009.02
    1-chlorotetradecane 359.96
    n-nonane 320.73
    undecane 210.66
    tert-butylcyclohexane 250.74
    cyclooctane 201.56
    cyclopentanol 1275.52
    tetrahydropyran 2184.69
    tert-amyl methyl ether 847.88
    2,5,8-trioxanonane 1126.93
    1-hexene 1044.38
    2-isopropoxyethanol 682.94
    2,2,2-trifluoroethanol 610.46
    methyl butyrate 1937.76

    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