4-Isopropylacetophenone

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  • Identifiers

    CAS number
    645-13-6

    Molecular formula
    C11H14O

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

  • Odor profile

    Fragrance
    Herbal 85.68%
    Spicy 67.17%
    Woody 58.79%
    Sweet 48.2%
    Phenolic 40.52%
    Balsamic 38.47%
    Floral 38.45%
    Camphoreous 36.02%
    Mint 35.73%
    Warm 33.51%

     

    Flavor
    Herbal 74.28%
    Woody 70.58%
    Spicy 63.12%
    Spice 38.86%
    Sweet 35.65%
    Floral 33.39%
    Herb 30.66%
    Medicinal 30.53%
    Minty 28.86%
    Phenolic 28.19%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    8.59 (weak base)

    Molecular weight
    162.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 252.00 to 254.00 °C. @ 760.00 mm Hg

    Flash point

    • 99.59 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in organic solvents, oils
    • miscible at room temperature (in ethanol)

  • Synonyms

    • 4'-Isopropylacetophenone
    • 645-13-6
    • 4-ISOPROPYLACETOPHENONE
    • Cuminone
    • p-Isopropylacetophenone
    • Ethanone, 1-[4-(1-methylethyl)phenyl]-
    • Acetophenone, 4'-isopropyl-
    • 1-(4-Isopropylphenyl)ethanone
    • Methyl p-isopropylphenyl ketone
    • Acetylcumene, p-
    • FEMA No. 2927
    • p-Acetylcumene
    • 1-(4-propan-2-ylphenyl)ethanone
    • Isopropylacetylbenzene, p-
    • MFCD00048297
    • 1-(4-(1-Methylethyl)phenyl)ethanone
    • 742ZKZ2A6D
    • 1-[4-(propan-2-yl)phenyl]ethan-1-one
    • 1-(4-(1-Methylethyl)phenyl)ethan-1-one
    • 1-[4-(1-Methylethyl)phenyl]ethan-1-one
    • Ethanone, 1-(4-(1-methylethyl)phenyl)-
    • p-Isopropylacetylbenzene
    • NSC 9165
    • NSC-9165
    • EINECS 211-433-1
    • (4-Isopropylphenyl)ethanone
    • AI3-15527
    • P-ISOPROPYL ACETOPHENONE
    • DTXSID0052330
    • 1-[4-(propan-2-yl)phenyl]ethanone
    • P-ISOPROPYLACETOPHENONE [FHFI]
    • 1-(4-Isopropylphenyl)ethanone (4-Isopropylacetophenone)
    • 1-[4-(1-methylethyl)phenyl]Ethanone
    • 1-(4-(1-Methylethyl)phenyl)-Ethanone
    • 1-[4-(1-Methylethyl)phenyl]-Ethanone
    • 1-(4-(propan-2-yl)phenyl)ethan-1-one
    • 1-(4-Isopropylphenyl)ethanone; 4-Isopropylacetophenone
    • UNII-742ZKZ2A6D
    • NSC9165
    • 4-isopropylacetophenon
    • Methyl p-cumyl ketone
    • p-iso-propylacetophenone
    • 4\'-Isopropylacetophenone
    • 4'-Isopropyl-Acetophenone
    • 4(2)-Isopropylacetophenone
    • SCHEMBL182327
    • DTXCID0030902
    • FEMA 2927
    • 1-(4-isopropyl-phenyl)-ethanone
    • 1-(4-Isopropylphenyl)ethanone #
    • AAA64513
    • Acetophenone, 4'-isopropyl-(8CI)
    • STR06928
    • STK397403
    • 4'-Isopropylacetophenone, AldrichCPR
    • Acetophenone, 4'-isopropyl- (8CI)
    • AKOS000296233
    • PS-4575
    • Ethanone, 1-4-(1-methylethyl)phenyl-
    • SY012990
    • DB-073506
    • 1-[4-(1-Methylethyl)phenyl]ethanone, 9CI
    • I0570
    • NS00008450
    • EN300-07967
    • H11892
    • 4 inverted exclamation mark -Isopropylacetophenone
    • SR-01000944848
    • SR-01000944848-1
    • Q27266227
    • Z56963407
    • F0001-1746
    • 1-[4-(Prop-2-yl)phenyl]ethan-1-one, 4'-(Prop-2-yl)acetophenone
    • 211-433-1

  • Applications

    4-Isopropylacetophenone (CAS 645-13-6) is used primarily as a synthetic intermediate in fragrance chemistry, serving as a building block for a range of aroma compounds in perfumery. It may also be used as an intermediate in flavor development and aroma research, contributing to scent profiles after chemical transformations. In cosmetics and personal care, it can function as a fragrance component or raw material for formulating scent systems. It is also employed in pharmaceutical and fine-chemical manufacturing as a precursor to related acetophenone derivatives. In industrial manufacturing, it may be used as a specialty intermediate in organic synthesis workflows and in R&D as a starting material for preparing para-substituted acetophenones. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 451.63
    methanol 525.5
    isopropanol 281.36
    water 1.85
    ethyl acetate 855.55
    n-propanol 455.41
    acetone 1076.03
    n-butanol 362.64
    acetonitrile 804.29
    DMF 1938.46
    toluene 575.29
    isobutanol 294.14
    1,4-dioxane 1662.08
    methyl acetate 875.9
    THF 1466.25
    2-butanone 1053.91
    n-pentanol 268.56
    sec-butanol 305.61
    n-hexane 122.47
    ethylene glycol 134.74
    NMP 1879.94
    cyclohexane 134.52
    DMSO 1365.12
    n-butyl acetate 511.98
    n-octanol 74.92
    chloroform 2415.35
    n-propyl acetate 421.17
    acetic acid 582.45
    dichloromethane 2169.38
    cyclohexanone 1217.54
    propylene glycol 164.8
    isopropyl acetate 455.8
    DMAc 1701.52
    2-ethoxyethanol 539.62
    isopentanol 340.59
    n-heptane 18.7
    ethyl formate 407.15
    1,2-dichloroethane 1943.03
    n-hexanol 273.0
    2-methoxyethanol 836.3
    isobutyl acetate 241.33
    tetrachloromethane 397.21
    n-pentyl acetate 214.66
    transcutol 3065.61
    n-heptanol 94.18
    ethylbenzene 299.5
    MIBK 396.94
    2-propoxyethanol 650.39
    tert-butanol 459.9
    MTBE 803.94
    2-butoxyethanol 261.08
    propionic acid 460.01
    o-xylene 318.01
    formic acid 315.52
    diethyl ether 968.38
    m-xylene 323.14
    p-xylene 312.0
    chlorobenzene 1010.22
    dimethyl carbonate 409.69
    n-octane 5.09
    formamide 727.41
    cyclopentanone 1374.12
    2-pentanone 694.0
    anisole 775.36
    cyclopentyl methyl ether 835.19
    gamma-butyrolactone 1442.54
    1-methoxy-2-propanol 561.81
    pyridine 1496.24
    3-pentanone 766.16
    furfural 1368.94
    n-dodecane 2.89
    diethylene glycol 457.15
    diisopropyl ether 241.63
    tert-amyl alcohol 455.08
    acetylacetone 811.72
    n-hexadecane 3.64
    acetophenone 552.12
    methyl propionate 757.79
    isopentyl acetate 453.52
    trichloroethylene 3316.29
    n-nonanol 68.44
    cyclohexanol 371.31
    benzyl alcohol 431.85
    2-ethylhexanol 158.93
    isooctanol 79.82
    dipropyl ether 271.27
    1,2-dichlorobenzene 884.49
    ethyl lactate 185.7
    propylene carbonate 704.63
    n-methylformamide 903.66
    2-pentanol 243.6
    n-pentane 67.45
    1-propoxy-2-propanol 384.57
    1-methoxy-2-propyl acetate 622.79
    2-(2-methoxypropoxy) propanol 397.9
    mesitylene 189.64
    ε-caprolactone 995.03
    p-cymene 103.52
    epichlorohydrin 2147.08
    1,1,1-trichloroethane 1595.92
    2-aminoethanol 295.02
    morpholine-4-carbaldehyde 1737.85
    sulfolane 1729.65
    2,2,4-trimethylpentane 41.2
    2-methyltetrahydrofuran 1184.18
    n-hexyl acetate 324.9
    isooctane 26.6
    2-(2-butoxyethoxy)ethanol 532.34
    sec-butyl acetate 315.81
    tert-butyl acetate 577.49
    decalin 73.51
    glycerin 258.26
    diglyme 1193.28
    acrylic acid 473.72
    isopropyl myristate 105.52
    n-butyric acid 524.78
    acetyl acetate 515.58
    di(2-ethylhexyl) phthalate 133.42
    ethyl propionate 436.98
    nitromethane 1530.18
    1,2-diethoxyethane 789.91
    benzonitrile 547.61
    trioctyl phosphate 72.77
    1-bromopropane 816.72
    gamma-valerolactone 1741.33
    n-decanol 44.51
    triethyl phosphate 186.39
    4-methyl-2-pentanol 154.32
    propionitrile 638.5
    vinylene carbonate 685.58
    1,1,2-trichlorotrifluoroethane 1323.61
    DMS 579.44
    cumene 158.17
    2-octanol 52.34
    2-hexanone 510.18
    octyl acetate 127.91
    limonene 153.22
    1,2-dimethoxyethane 1074.55
    ethyl orthosilicate 190.27
    tributyl phosphate 129.33
    diacetone alcohol 527.32
    N,N-dimethylaniline 424.04
    acrylonitrile 847.21
    aniline 752.74
    1,3-propanediol 352.26
    bromobenzene 1040.77
    dibromomethane 1393.9
    1,1,2,2-tetrachloroethane 2759.75
    2-methyl-cyclohexyl acetate 271.82
    tetrabutyl urea 147.99
    diisobutyl methanol 93.24
    2-phenylethanol 369.48
    styrene 461.42
    dioctyl adipate 198.85
    dimethyl sulfate 702.73
    ethyl butyrate 318.04
    methyl lactate 308.25
    butyl lactate 191.67
    diethyl carbonate 259.53
    propanediol butyl ether 262.47
    triethyl orthoformate 263.4
    p-tert-butyltoluene 110.41
    methyl 4-tert-butylbenzoate 302.11
    morpholine 1884.6
    tert-butylamine 335.93
    n-dodecanol 31.31
    dimethoxymethane 965.0
    ethylene carbonate 572.89
    cyrene 377.55
    2-ethoxyethyl acetate 501.91
    2-ethylhexyl acetate 386.36
    1,2,4-trichlorobenzene 1130.81
    4-methylpyridine 1384.39
    dibutyl ether 172.66
    2,6-dimethyl-4-heptanol 93.24
    DEF 1077.47
    dimethyl isosorbide 682.43
    tetrachloroethylene 1629.41
    eugenol 307.48
    triacetin 387.8
    span 80 259.35
    1,4-butanediol 141.53
    1,1-dichloroethane 1474.71
    2-methyl-1-pentanol 305.63
    methyl formate 586.6
    2-methyl-1-butanol 346.38
    n-decane 6.0
    butyronitrile 454.1
    3,7-dimethyl-1-octanol 102.95
    1-chlorooctane 62.93
    1-chlorotetradecane 19.15
    n-nonane 5.79
    undecane 3.91
    tert-butylcyclohexane 64.73
    cyclooctane 37.09
    cyclopentanol 363.52
    tetrahydropyran 1312.05
    tert-amyl methyl ether 597.78
    2,5,8-trioxanonane 697.61
    1-hexene 334.93
    2-isopropoxyethanol 354.08
    2,2,2-trifluoroethanol 282.75
    methyl butyrate 516.06

    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