Isovalerophenone

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  • Identifiers

    CAS number
    582-62-7

    Molecular formula
    C11H14O

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 74.42%
    Sweet 64.12%
    Herbal 60.27%
    Balsamic 48.46%
    Woody 38.49%
    Spicy 34.85%
    Floral 33.09%
    Mint 32.45%
    Cherry 32.24%
    Berry 32.01%

     

    Flavor
    Sweet 58.08%
    Fruity 46.53%
    Herbal 40.09%
    Green 29.29%
    Balsam 27.65%
    Floral 27.0%
    Musty 24.1%
    Honey 24.09%
    Chocolate 23.16%
    Cocoa 23.13%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.84 (neutral)

    Molecular weight
    162.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    240°C

    Flash point

    • 90.02 ˚C est.

  • Synonyms

    • Isovalerophenone
    • 582-62-7
    • 3-methyl-1-phenylbutan-1-one
    • 1-Butanone, 3-methyl-1-phenyl-
    • Isobutyl phenyl ketone
    • 3-Methyl-1-phenyl-1-butanone
    • 1-Phenyl-3-methyl-1-butanone
    • phenyl isobutyl ketone
    • U263XQR51P
    • EINECS 209-489-7
    • MFCD00026486
    • NSC 72033
    • NSC-72033
    • AI3-11205
    • DTXSID1060390
    • UNII-U263XQR51P
    • iso-valerophenone
    • NSC72033
    • 3-methylbutyrophenone
    • ghl.PD_Mitscher_leg0.493
    • SCHEMBL2026026
    • DTXCID8042341
    • 3-methyl-1-phenyl-butan-1-one
    • HEOVGVNITGAUKL-UHFFFAOYSA-
    • CHEBI:189986
    • AAA58262
    • Isovalerophenone, >=98.0% (GC)
    • AKOS009031148
    • LS-13961
    • SY052018
    • DB-255068
    • CS-0082896
    • I0296
    • NS00033894
    • EN300-20879
    • D91120
    • Q27290585
    • Z104484314
    • InChI=1/C11H14O/c1-9(2)8-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
    • 209-489-7

  • Applications

    Isovalerophenone (CAS 582-62-7) is primarily used as an aroma chemical in perfumery and as a flavor ingredient, contributing warm and recognizable notes to fragrance and flavor formulations. It is commonly employed as a fragrance component in cosmetics and personal care products, and can function as an intermediate in industrial manufacturing to prepare other aroma compounds. It may also be encountered as an odorant or fragrance additive in household products and in coatings/inks. Its use is typically governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1290.23
    methanol 1074.4
    isopropanol 1366.89
    water 2.9
    ethyl acetate 855.61
    n-propanol 1175.74
    acetone 1955.5
    n-butanol 1250.91
    acetonitrile 1683.6
    DMF 2474.08
    toluene 434.96
    isobutanol 1116.42
    1,4-dioxane 1427.55
    methyl acetate 900.98
    THF 1914.14
    2-butanone 1334.7
    n-pentanol 731.13
    sec-butanol 1049.81
    n-hexane 336.08
    ethylene glycol 236.56
    NMP 1538.94
    cyclohexane 397.47
    DMSO 1282.08
    n-butyl acetate 987.29
    n-octanol 568.41
    chloroform 3955.87
    n-propyl acetate 596.17
    acetic acid 1153.12
    dichloromethane 2664.31
    cyclohexanone 2230.34
    propylene glycol 417.48
    isopropyl acetate 517.35
    DMAc 1169.46
    2-ethoxyethanol 494.02
    isopentanol 986.94
    n-heptane 191.12
    ethyl formate 820.14
    1,2-dichloroethane 1704.17
    n-hexanol 1140.7
    2-methoxyethanol 1007.66
    isobutyl acetate 417.17
    tetrachloromethane 407.46
    n-pentyl acetate 471.27
    transcutol 1654.37
    n-heptanol 484.81
    ethylbenzene 378.85
    MIBK 636.96
    2-propoxyethanol 961.1
    tert-butanol 1233.44
    MTBE 812.67
    2-butoxyethanol 540.58
    propionic acid 958.5
    o-xylene 298.76
    formic acid 247.27
    diethyl ether 837.41
    m-xylene 330.48
    p-xylene 455.88
    chlorobenzene 902.75
    dimethyl carbonate 355.0
    n-octane 93.82
    formamide 386.53
    cyclopentanone 2045.02
    2-pentanone 1133.95
    anisole 640.19
    cyclopentyl methyl ether 910.71
    gamma-butyrolactone 1857.05
    1-methoxy-2-propanol 850.36
    pyridine 1468.69
    3-pentanone 767.32
    furfural 1438.16
    n-dodecane 70.19
    diethylene glycol 557.49
    diisopropyl ether 283.9
    tert-amyl alcohol 863.9
    acetylacetone 871.58
    n-hexadecane 81.42
    acetophenone 591.02
    methyl propionate 706.39
    isopentyl acetate 811.38
    trichloroethylene 3241.83
    n-nonanol 447.3
    cyclohexanol 1123.77
    benzyl alcohol 518.07
    2-ethylhexanol 578.72
    isooctanol 383.77
    dipropyl ether 589.96
    1,2-dichlorobenzene 808.23
    ethyl lactate 326.07
    propylene carbonate 1230.53
    n-methylformamide 972.4
    2-pentanol 849.82
    n-pentane 240.87
    1-propoxy-2-propanol 748.39
    1-methoxy-2-propyl acetate 604.32
    2-(2-methoxypropoxy) propanol 471.76
    mesitylene 235.67
    ε-caprolactone 1404.34
    p-cymene 234.03
    epichlorohydrin 1774.26
    1,1,1-trichloroethane 1590.18
    2-aminoethanol 522.08
    morpholine-4-carbaldehyde 1167.26
    sulfolane 1829.7
    2,2,4-trimethylpentane 91.97
    2-methyltetrahydrofuran 1315.87
    n-hexyl acetate 811.95
    isooctane 84.55
    2-(2-butoxyethoxy)ethanol 673.44
    sec-butyl acetate 366.48
    tert-butyl acetate 532.6
    decalin 165.76
    glycerin 410.11
    diglyme 1064.53
    acrylic acid 827.83
    isopropyl myristate 332.26
    n-butyric acid 1367.09
    acetyl acetate 487.32
    di(2-ethylhexyl) phthalate 249.71
    ethyl propionate 492.64
    nitromethane 1496.66
    1,2-diethoxyethane 630.64
    benzonitrile 913.86
    trioctyl phosphate 219.32
    1-bromopropane 1148.76
    gamma-valerolactone 1933.13
    n-decanol 333.4
    triethyl phosphate 251.13
    4-methyl-2-pentanol 407.98
    propionitrile 1279.87
    vinylene carbonate 1084.56
    1,1,2-trichlorotrifluoroethane 1131.34
    DMS 476.99
    cumene 265.09
    2-octanol 373.4
    2-hexanone 791.83
    octyl acetate 432.5
    limonene 351.72
    1,2-dimethoxyethane 1067.99
    ethyl orthosilicate 233.35
    tributyl phosphate 263.03
    diacetone alcohol 653.34
    N,N-dimethylaniline 421.54
    acrylonitrile 1395.73
    aniline 620.58
    1,3-propanediol 723.8
    bromobenzene 924.15
    dibromomethane 1952.35
    1,1,2,2-tetrachloroethane 2765.92
    2-methyl-cyclohexyl acetate 438.39
    tetrabutyl urea 366.46
    diisobutyl methanol 314.78
    2-phenylethanol 548.9
    styrene 481.2
    dioctyl adipate 428.34
    dimethyl sulfate 482.67
    ethyl butyrate 562.22
    methyl lactate 408.8
    butyl lactate 421.37
    diethyl carbonate 404.58
    propanediol butyl ether 627.04
    triethyl orthoformate 368.85
    p-tert-butyltoluene 229.93
    methyl 4-tert-butylbenzoate 488.94
    morpholine 1648.63
    tert-butylamine 848.56
    n-dodecanol 259.5
    dimethoxymethane 854.87
    ethylene carbonate 936.85
    cyrene 408.76
    2-ethoxyethyl acetate 474.96
    2-ethylhexyl acetate 570.57
    1,2,4-trichlorobenzene 859.83
    4-methylpyridine 1376.78
    dibutyl ether 591.82
    2,6-dimethyl-4-heptanol 314.78
    DEF 1042.35
    dimethyl isosorbide 725.34
    tetrachloroethylene 1536.88
    eugenol 473.54
    triacetin 536.98
    span 80 493.17
    1,4-butanediol 314.35
    1,1-dichloroethane 1981.97
    2-methyl-1-pentanol 619.51
    methyl formate 800.93
    2-methyl-1-butanol 919.63
    n-decane 121.52
    butyronitrile 1484.94
    3,7-dimethyl-1-octanol 471.84
    1-chlorooctane 447.39
    1-chlorotetradecane 174.16
    n-nonane 135.5
    undecane 90.85
    tert-butylcyclohexane 152.87
    cyclooctane 118.8
    cyclopentanol 1118.98
    tetrahydropyran 1763.91
    tert-amyl methyl ether 526.37
    2,5,8-trioxanonane 716.21
    1-hexene 845.71
    2-isopropoxyethanol 396.73
    2,2,2-trifluoroethanol 367.53
    methyl butyrate 840.18

    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