Methylbutylphenyl propylbenzoate, (2S)-

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  • Identifiers

    CAS number
    94442-17-8

    Molecular formula
    C21H26O2

    SMILES
    CCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C[C@@H](C)CC

    Safety labels

  • Odor profile

    Fragrance
    Floral 52.18%
    Herbal 51.47%
    Balsamic 51.39%
    Spicy 38.33%
    Animal 37.99%
    Green 35.8%
    Phenolic 28.58%
    Woody 28.19%
    Leathery 27.3%
    Sweet 26.41%

     

    Flavor
    Herbal 51.18%
    Woody 43.33%
    Balsam 35.25%
    Spicy 32.54%
    Spice 30.37%
    Warm 27.4%
    Phenolic 24.52%
    Herb 23.98%
    Medicinal 23.27%
    Sweet 22.97%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.8

    pKa est.
    8.25 (weak base)

    Molecular weight
    310.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    393°C

    Flash point

    • 178.65 ˚C est.

  • Synonyms

    • 94442-17-8
    • VJX826QN15
    • Methylbutylphenyl propylbenzoate, (2S)-
    • EINECS 305-343-2
    • Benzoic acid, 4-propyl-, 4-((2S)-2-methylbutyl)phenyl ester
    • Benzoic acid, 4-propyl-, 4-[(2S)-2-methylbutyl]phenyl ester
    • DTXSID20888741
    • METHYLBUTYLPHENYL PROPYLBENZOATE
    • Benzoic acid, 4-propyl-, 4-(2-methylbutyl)phenyl ester, (S)-
    • RefChem:818542
    • DTXCID401028017
    • METHYLBUTYLPHENYL PROPYLBENZOATE [INCI]
    • 4-(2-Methylbutyl)phenyl (S)-4-propylbenzoate
    • [4-[(2S)-2-methylbutyl]phenyl] 4-propylbenzoate
    • UNII-VJX826QN15
    • CE9
    • 4-[(2S)-2-METHYLBUTYL]PHENYL 4-PROPYLBENZOATE
    • ZBKMFXVASLCFKC-INIZCTEOSA-N
    • (2S)-methylbutylphenyl propylbenzoate
    • NS00065860
    • Q27291860
    • 94442-17-8

  • Applications

    Methylbutylphenyl propylbenzoate, (2S)-, CAS 94442-17-8, is primarily used as a fragrance ingredient in perfumery, serving as an odorant and, where appropriate, a fixative to improve scent longevity in formulations. It is also employed as a solvent or carrier for other fragrance components in cosmetics and personal care products. In industrial fragrance chemistry, it can be used as an intermediate in the synthesis of additional fragrance materials. Additionally, it may be formulated into household products such as air fresheners and cleaners to impart a pleasant aroma, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1864.87
    methanol 1660.88
    isopropanol 854.23
    water 0.06
    ethyl acetate 4623.54
    n-propanol 2097.24
    acetone 3967.81
    n-butanol 1407.3
    acetonitrile 1709.48
    DMF 6136.97
    toluene 2287.09
    isobutanol 1098.49
    1,4-dioxane 2024.0
    methyl acetate 3351.2
    THF 3533.47
    2-butanone 4854.29
    n-pentanol 813.1
    sec-butanol 1318.08
    n-hexane 54.09
    ethylene glycol 65.44
    NMP 4206.04
    cyclohexane 77.82
    DMSO 3075.82
    n-butyl acetate 1668.35
    n-octanol 149.97
    chloroform 8087.51
    n-propyl acetate 1725.17
    acetic acid 732.02
    dichloromethane 10465.89
    cyclohexanone 4327.04
    propylene glycol 229.37
    isopropyl acetate 2075.69
    DMAc 5381.22
    2-ethoxyethanol 1396.04
    isopentanol 978.1
    n-heptane 13.62
    ethyl formate 1060.07
    1,2-dichloroethane 8711.81
    n-hexanol 586.61
    2-methoxyethanol 2321.52
    isobutyl acetate 932.27
    tetrachloromethane 402.19
    n-pentyl acetate 840.4
    transcutol 5202.98
    n-heptanol 206.09
    ethylbenzene 639.65
    MIBK 1511.65
    2-propoxyethanol 1569.13
    tert-butanol 734.88
    MTBE 2212.4
    2-butoxyethanol 643.13
    propionic acid 1101.39
    o-xylene 764.37
    formic acid 175.91
    diethyl ether 2968.02
    m-xylene 861.45
    p-xylene 689.72
    chlorobenzene 3236.03
    dimethyl carbonate 1225.97
    n-octane 7.96
    formamide 710.88
    cyclopentanone 4677.51
    2-pentanone 3809.99
    anisole 1769.1
    cyclopentyl methyl ether 2521.34
    gamma-butyrolactone 4009.23
    1-methoxy-2-propanol 1853.19
    pyridine 4600.1
    3-pentanone 3179.72
    furfural 2529.44
    n-dodecane 6.81
    diethylene glycol 581.02
    diisopropyl ether 485.51
    tert-amyl alcohol 986.51
    acetylacetone 3054.5
    n-hexadecane 8.71
    acetophenone 1510.85
    methyl propionate 4135.54
    isopentyl acetate 1385.76
    trichloroethylene 12729.72
    n-nonanol 149.77
    cyclohexanol 983.97
    benzyl alcohol 1116.21
    2-ethylhexanol 321.26
    isooctanol 191.58
    dipropyl ether 546.3
    1,2-dichlorobenzene 2221.86
    ethyl lactate 469.22
    propylene carbonate 1732.93
    n-methylformamide 2451.72
    2-pentanol 849.06
    n-pentane 40.19
    1-propoxy-2-propanol 977.36
    1-methoxy-2-propyl acetate 1835.73
    2-(2-methoxypropoxy) propanol 579.22
    mesitylene 353.26
    ε-caprolactone 3209.34
    p-cymene 174.54
    epichlorohydrin 7795.63
    1,1,1-trichloroethane 4003.4
    2-aminoethanol 434.56
    morpholine-4-carbaldehyde 2939.8
    sulfolane 3990.35
    2,2,4-trimethylpentane 36.72
    2-methyltetrahydrofuran 3316.26
    n-hexyl acetate 967.09
    isooctane 26.83
    2-(2-butoxyethoxy)ethanol 987.39
    sec-butyl acetate 1248.83
    tert-butyl acetate 1851.14
    decalin 57.5
    glycerin 217.97
    diglyme 2130.97
    acrylic acid 733.78
    isopropyl myristate 247.14
    n-butyric acid 1714.38
    acetyl acetate 1393.8
    di(2-ethylhexyl) phthalate 224.82
    ethyl propionate 1743.52
    nitromethane 2792.37
    1,2-diethoxyethane 2044.61
    benzonitrile 1494.54
    trioctyl phosphate 137.44
    1-bromopropane 3605.38
    gamma-valerolactone 4731.3
    n-decanol 103.86
    triethyl phosphate 308.78
    4-methyl-2-pentanol 365.87
    propionitrile 1943.56
    vinylene carbonate 1444.41
    1,1,2-trichlorotrifluoroethane 2535.3
    DMS 1166.41
    cumene 283.79
    2-octanol 141.34
    2-hexanone 1805.12
    octyl acetate 343.21
    limonene 281.51
    1,2-dimethoxyethane 2131.91
    ethyl orthosilicate 300.65
    tributyl phosphate 220.59
    diacetone alcohol 1455.34
    N,N-dimethylaniline 790.04
    acrylonitrile 2417.54
    aniline 2259.55
    1,3-propanediol 659.72
    bromobenzene 3614.42
    dibromomethane 5745.62
    1,1,2,2-tetrachloroethane 9191.72
    2-methyl-cyclohexyl acetate 610.5
    tetrabutyl urea 287.25
    diisobutyl methanol 157.79
    2-phenylethanol 870.57
    styrene 1077.17
    dioctyl adipate 393.86
    dimethyl sulfate 1667.67
    ethyl butyrate 980.11
    methyl lactate 829.25
    butyl lactate 531.55
    diethyl carbonate 536.08
    propanediol butyl ether 474.94
    triethyl orthoformate 484.15
    p-tert-butyltoluene 165.98
    methyl 4-tert-butylbenzoate 612.65
    morpholine 3943.17
    tert-butylamine 425.17
    n-dodecanol 72.75
    dimethoxymethane 3972.04
    ethylene carbonate 1257.43
    cyrene 576.04
    2-ethoxyethyl acetate 1630.09
    2-ethylhexyl acetate 1022.19
    1,2,4-trichlorobenzene 2592.63
    4-methylpyridine 5245.38
    dibutyl ether 419.7
    2,6-dimethyl-4-heptanol 157.79
    DEF 4857.54
    dimethyl isosorbide 1230.93
    tetrachloroethylene 4016.01
    eugenol 593.33
    triacetin 796.66
    span 80 403.15
    1,4-butanediol 226.13
    1,1-dichloroethane 6319.07
    2-methyl-1-pentanol 786.21
    methyl formate 1160.76
    2-methyl-1-butanol 1252.93
    n-decane 12.09
    butyronitrile 1646.85
    3,7-dimethyl-1-octanol 238.18
    1-chlorooctane 160.65
    1-chlorotetradecane 48.02
    n-nonane 10.7
    undecane 8.72
    tert-butylcyclohexane 50.72
    cyclooctane 18.87
    cyclopentanol 921.27
    tetrahydropyran 3216.24
    tert-amyl methyl ether 1546.53
    2,5,8-trioxanonane 1066.13
    1-hexene 538.78
    2-isopropoxyethanol 944.82
    2,2,2-trifluoroethanol 227.22
    methyl butyrate 2097.97

    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