(Methoxyphenyl)methyl isovalerate

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  • Identifiers

    CAS number
    71617-09-9

    Molecular formula
    C13H18O3

    SMILES
    CC(C)CC(=O)OCC1=CC=CC=C1OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 95.74%
    Sweet 74.8%
    Herbal 58.43%
    Floral 53.2%
    Apple 48.88%
    Berry 43.46%
    Balsamic 38.89%
    Apricot 38.15%
    Plum 37.54%
    Pineapple 35.35%

     

    Flavor
    Fruity 85.88%
    Sweet 72.03%
    Apple 43.32%
    Pineapple 42.81%
    Herbal 41.54%
    Berry 38.88%
    Floral 38.15%
    Grape 37.46%
    Banana 37.44%
    Tropical 36.79%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.92 (neutral)

    Molecular weight
    222.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    288°C

    Flash point

    • 124.3 ˚C est.

  • Synonyms

    • 71617-09-9
    • (Methoxyphenyl)methyl isovalerate
    • (2-methoxyphenyl)methyl 3-methylbutanoate
    • EINECS 275-700-4
    • SCHEMBL28158498
    • DTXSID60992179
    • YYOXJEOOELOSHT-UHFFFAOYSA-N
    • NS00061852
    • 71617-09-9

  • Applications

    For (Methoxyphenyl)methyl isovalerate, CAS 71617-09-9, this fragrance ester is used primarily in the fragrance and cosmetic sectors; real-world applications include serving as a fragrance ingredient and fixative in perfumes and personal care products; acting as a fragrance component in household and cleaning formulations; functioning as a fragrance additive in coatings, inks, and related substrates; may serve as a solvent or co-solvent for fragrance materials; and is used as an intermediate or building block in fragrance synthesis for industrial manufacturing; subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1154.6
    methanol 1398.33
    isopropanol 771.68
    water 1.29
    ethyl acetate 1244.01
    n-propanol 788.39
    acetone 2141.71
    n-butanol 720.76
    acetonitrile 1433.75
    DMF 1977.7
    toluene 312.31
    isobutanol 622.75
    1,4-dioxane 1469.33
    methyl acetate 993.55
    THF 1680.03
    2-butanone 1097.89
    n-pentanol 464.55
    sec-butanol 616.62
    n-hexane 55.49
    ethylene glycol 256.08
    NMP 1498.74
    cyclohexane 93.56
    DMSO 2057.17
    n-butyl acetate 631.17
    n-octanol 148.14
    chloroform 3418.63
    n-propyl acetate 542.88
    acetic acid 2183.28
    dichloromethane 2949.93
    cyclohexanone 1581.77
    propylene glycol 359.53
    isopropyl acetate 625.04
    DMAc 1361.05
    2-ethoxyethanol 736.16
    isopentanol 643.11
    n-heptane 17.65
    ethyl formate 659.5
    1,2-dichloroethane 2396.98
    n-hexanol 387.87
    2-methoxyethanol 1393.09
    isobutyl acetate 324.68
    tetrachloromethane 288.34
    n-pentyl acetate 271.48
    transcutol 2230.65
    n-heptanol 146.52
    ethylbenzene 168.89
    MIBK 549.9
    2-propoxyethanol 695.29
    tert-butanol 1076.46
    MTBE 791.86
    2-butoxyethanol 324.26
    propionic acid 932.91
    o-xylene 205.35
    formic acid 681.32
    diethyl ether 982.06
    m-xylene 246.16
    p-xylene 234.51
    chlorobenzene 743.12
    dimethyl carbonate 400.96
    n-octane 9.09
    formamide 1026.14
    cyclopentanone 1612.8
    2-pentanone 973.44
    anisole 459.07
    cyclopentyl methyl ether 800.8
    gamma-butyrolactone 1809.14
    1-methoxy-2-propanol 911.26
    pyridine 944.48
    3-pentanone 697.87
    furfural 1256.62
    n-dodecane 8.85
    diethylene glycol 632.15
    diisopropyl ether 198.57
    tert-amyl alcohol 730.78
    acetylacetone 1077.58
    n-hexadecane 10.66
    acetophenone 429.49
    methyl propionate 798.51
    isopentyl acetate 511.8
    trichloroethylene 3890.11
    n-nonanol 130.75
    cyclohexanol 743.96
    benzyl alcohol 384.72
    2-ethylhexanol 216.6
    isooctanol 129.12
    dipropyl ether 226.28
    1,2-dichlorobenzene 654.77
    ethyl lactate 246.53
    propylene carbonate 923.86
    n-methylformamide 970.01
    2-pentanol 471.07
    n-pentane 41.76
    1-propoxy-2-propanol 452.68
    1-methoxy-2-propyl acetate 569.66
    2-(2-methoxypropoxy) propanol 380.86
    mesitylene 145.63
    ε-caprolactone 1196.11
    p-cymene 99.67
    epichlorohydrin 2372.15
    1,1,1-trichloroethane 1726.98
    2-aminoethanol 510.98
    morpholine-4-carbaldehyde 1265.17
    sulfolane 1955.95
    2,2,4-trimethylpentane 33.4
    2-methyltetrahydrofuran 1216.38
    n-hexyl acetate 412.66
    isooctane 25.44
    2-(2-butoxyethoxy)ethanol 546.33
    sec-butyl acetate 357.16
    tert-butyl acetate 662.62
    decalin 46.57
    glycerin 505.79
    diglyme 1011.13
    acrylic acid 867.94
    isopropyl myristate 140.72
    n-butyric acid 1244.24
    acetyl acetate 785.7
    di(2-ethylhexyl) phthalate 152.38
    ethyl propionate 451.77
    nitromethane 3209.97
    1,2-diethoxyethane 573.92
    benzonitrile 521.16
    trioctyl phosphate 109.1
    1-bromopropane 885.01
    gamma-valerolactone 1684.05
    n-decanol 93.28
    triethyl phosphate 177.88
    4-methyl-2-pentanol 248.22
    propionitrile 719.54
    vinylene carbonate 835.11
    1,1,2-trichlorotrifluoroethane 1547.47
    DMS 457.0
    cumene 119.75
    2-octanol 104.58
    2-hexanone 541.5
    octyl acetate 188.42
    limonene 158.79
    1,2-dimethoxyethane 1110.92
    ethyl orthosilicate 166.19
    tributyl phosphate 160.55
    diacetone alcohol 719.81
    N,N-dimethylaniline 265.65
    acrylonitrile 934.33
    aniline 526.67
    1,3-propanediol 750.75
    bromobenzene 758.5
    dibromomethane 1842.3
    1,1,2,2-tetrachloroethane 3154.91
    2-methyl-cyclohexyl acetate 291.78
    tetrabutyl urea 186.37
    diisobutyl methanol 123.21
    2-phenylethanol 350.86
    styrene 233.04
    dioctyl adipate 233.1
    dimethyl sulfate 664.58
    ethyl butyrate 348.96
    methyl lactate 403.27
    butyl lactate 251.85
    diethyl carbonate 263.36
    propanediol butyl ether 348.13
    triethyl orthoformate 237.48
    p-tert-butyltoluene 95.17
    methyl 4-tert-butylbenzoate 316.22
    morpholine 1763.28
    tert-butylamine 565.17
    n-dodecanol 70.27
    dimethoxymethane 912.67
    ethylene carbonate 734.26
    cyrene 375.82
    2-ethoxyethyl acetate 443.76
    2-ethylhexyl acetate 365.23
    1,2,4-trichlorobenzene 756.77
    4-methylpyridine 972.2
    dibutyl ether 218.06
    2,6-dimethyl-4-heptanol 123.21
    DEF 1010.31
    dimethyl isosorbide 603.34
    tetrachloroethylene 1666.27
    eugenol 307.36
    triacetin 437.86
    span 80 309.91
    1,4-butanediol 282.79
    1,1-dichloroethane 2081.35
    2-methyl-1-pentanol 433.42
    methyl formate 809.81
    2-methyl-1-butanol 587.77
    n-decane 15.66
    butyronitrile 764.44
    3,7-dimethyl-1-octanol 176.49
    1-chlorooctane 112.41
    1-chlorotetradecane 41.66
    n-nonane 14.74
    undecane 11.31
    tert-butylcyclohexane 41.26
    cyclooctane 23.77
    cyclopentanol 678.27
    tetrahydropyran 1327.36
    tert-amyl methyl ether 482.51
    2,5,8-trioxanonane 619.49
    1-hexene 237.62
    2-isopropoxyethanol 472.35
    2,2,2-trifluoroethanol 754.84
    methyl butyrate 633.73

    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