Methylbutylphenyl pentylbenzoate, (2S)-

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  • Identifiers

    CAS number
    69777-64-6

    Molecular formula
    C23H30O2

    SMILES
    CCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C[C@@H](C)CC

    Safety labels

  • Odor profile

    Fragrance
    Floral 54.83%
    Balsamic 50.99%
    Herbal 46.99%
    Spicy 36.66%
    Animal 35.54%
    Green 33.13%
    Sweet 28.48%
    Fresh 26.65%
    Oily 26.03%
    Waxy 25.79%

     

    Flavor
    Herbal 48.67%
    Woody 41.13%
    Balsam 31.3%
    Spice 29.13%
    Spicy 28.4%
    Warm 26.47%
    Mild 23.87%
    Herb 23.59%
    Oily 23.38%
    Waxy 22.05%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.9

    pKa est.
    8.5 (weak base)

    Molecular weight
    338.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    422°C

    Flash point

    • 186.53 ˚C est.

  • Synonyms

    • 69777-64-6
    • 8Q445SA96S
    • Methylbutylphenyl pentylbenzoate, (2S)-
    • DTXSID00887671
    • EINECS 274-115-1
    • METHYLBUTYLPHENYL PENTYLBENZOATE
    • Benzoic acid, 4-pentyl-, 4-((2S)-2-methylbutyl)phenyl ester
    • Benzoic acid, 4-pentyl-, 4-[(2S)-2-methylbutyl]phenyl ester
    • BENZOIC ACID, 4-PENTYL-, 4-(2-METHYLBUTYL)PHENYL ESTER, (S)-
    • RefChem:818541
    • DTXCID201026958
    • METHYLBUTYLPHENYL PENTYLBENZOATE [INCI]
    • (S)-p-(2-Methylbutyl)phenyl p-pentylbenzoate
    • [4-[(2S)-2-methylbutyl]phenyl] 4-pentylbenzoate
    • 4-[(2S)-2-methylbutyl]phenyl 4-pentylbenzoate
    • UNII-8Q445SA96S
    • CE10
    • YCZTXNHTLUKHQL-SFHVURJKSA-N
    • (2S)-methylbutylphenyl pentylbenzoate
    • NS00061463
    • Q27270883
    • 69777-64-6

  • Applications

    Methylbutylphenyl pentylbenzoate, (2S)- is widely used as an odorant and fixative in perfumery, helping stabilize and extend fragrance profiles in formulations. It serves as a fragrance ingredient in cosmetics and personal care; in household products such as cleaners and air fresheners, it contributes scent. In coatings and inks, it can be added as a fragrance booster to enhance consumer perception. In industrial manufacturing, it may function as an intermediate in fragrance synthesis or as a solvent/carrier for other fragrance components within formulations. 69777-64-6.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2288.7
    methanol 1816.18
    isopropanol 1145.89
    water 0.08
    ethyl acetate 5661.69
    n-propanol 2569.77
    acetone 4295.21
    n-butanol 1823.28
    acetonitrile 1635.24
    DMF 5008.58
    toluene 2551.77
    isobutanol 1397.18
    1,4-dioxane 2596.34
    methyl acetate 3652.01
    THF 4095.6
    2-butanone 5539.85
    n-pentanol 998.78
    sec-butanol 1660.83
    n-hexane 66.48
    ethylene glycol 52.29
    NMP 3831.64
    cyclohexane 137.42
    DMSO 2511.21
    n-butyl acetate 1914.15
    n-octanol 168.87
    chloroform 8607.27
    n-propyl acetate 2129.2
    acetic acid 836.29
    dichloromethane 11072.37
    cyclohexanone 5093.2
    propylene glycol 219.05
    isopropyl acetate 2579.75
    DMAc 5337.47
    2-ethoxyethanol 1580.71
    isopentanol 1227.1
    n-heptane 18.81
    ethyl formate 1221.92
    1,2-dichloroethane 9022.34
    n-hexanol 666.42
    2-methoxyethanol 2453.05
    isobutyl acetate 1087.59
    tetrachloromethane 556.5
    n-pentyl acetate 1083.27
    transcutol 5478.69
    n-heptanol 238.49
    ethylbenzene 706.11
    MIBK 1639.82
    2-propoxyethanol 1642.71
    tert-butanol 917.75
    MTBE 2792.59
    2-butoxyethanol 749.18
    propionic acid 1246.44
    o-xylene 891.01
    formic acid 171.29
    diethyl ether 3753.98
    m-xylene 954.51
    p-xylene 789.94
    chlorobenzene 3401.23
    dimethyl carbonate 1107.64
    n-octane 11.18
    formamide 635.94
    cyclopentanone 4828.92
    2-pentanone 4399.84
    anisole 1878.54
    cyclopentyl methyl ether 2800.05
    gamma-butyrolactone 4064.16
    1-methoxy-2-propanol 1950.31
    pyridine 5118.26
    3-pentanone 3569.95
    furfural 2571.23
    n-dodecane 8.76
    diethylene glycol 514.7
    diisopropyl ether 569.32
    tert-amyl alcohol 1217.6
    acetylacetone 3220.19
    n-hexadecane 10.98
    acetophenone 1635.37
    methyl propionate 4331.97
    isopentyl acetate 1631.61
    trichloroethylene 12463.9
    n-nonanol 172.33
    cyclohexanol 1250.43
    benzyl alcohol 1179.96
    2-ethylhexanol 361.43
    isooctanol 230.22
    dipropyl ether 678.94
    1,2-dichlorobenzene 2346.08
    ethyl lactate 528.88
    propylene carbonate 1975.43
    n-methylformamide 2216.19
    2-pentanol 1089.48
    n-pentane 56.53
    1-propoxy-2-propanol 1095.71
    1-methoxy-2-propyl acetate 2076.68
    2-(2-methoxypropoxy) propanol 627.28
    mesitylene 382.63
    ε-caprolactone 3919.29
    p-cymene 187.57
    epichlorohydrin 7977.42
    1,1,1-trichloroethane 4484.59
    2-aminoethanol 414.93
    morpholine-4-carbaldehyde 2744.18
    sulfolane 3834.83
    2,2,4-trimethylpentane 46.8
    2-methyltetrahydrofuran 3988.07
    n-hexyl acetate 1138.09
    isooctane 31.24
    2-(2-butoxyethoxy)ethanol 1057.91
    sec-butyl acetate 1479.0
    tert-butyl acetate 2156.2
    decalin 72.13
    glycerin 190.98
    diglyme 2384.7
    acrylic acid 747.34
    isopropyl myristate 281.56
    n-butyric acid 2225.97
    acetyl acetate 1638.75
    di(2-ethylhexyl) phthalate 244.03
    ethyl propionate 2026.18
    nitromethane 2754.08
    1,2-diethoxyethane 2459.06
    benzonitrile 1509.37
    trioctyl phosphate 149.22
    1-bromopropane 4202.45
    gamma-valerolactone 5197.91
    n-decanol 116.07
    triethyl phosphate 357.61
    4-methyl-2-pentanol 428.09
    propionitrile 2043.91
    vinylene carbonate 1606.64
    1,1,2-trichlorotrifluoroethane 2643.64
    DMS 1219.25
    cumene 301.08
    2-octanol 170.57
    2-hexanone 2017.59
    octyl acetate 393.03
    limonene 330.53
    1,2-dimethoxyethane 2464.98
    ethyl orthosilicate 353.41
    tributyl phosphate 240.22
    diacetone alcohol 1591.86
    N,N-dimethylaniline 834.48
    acrylonitrile 2200.75
    aniline 2389.99
    1,3-propanediol 716.28
    bromobenzene 3762.12
    dibromomethane 6246.21
    1,1,2,2-tetrachloroethane 9425.04
    2-methyl-cyclohexyl acetate 716.98
    tetrabutyl urea 318.79
    diisobutyl methanol 178.1
    2-phenylethanol 907.51
    styrene 1173.32
    dioctyl adipate 445.62
    dimethyl sulfate 1436.59
    ethyl butyrate 1201.56
    methyl lactate 805.63
    butyl lactate 612.09
    diethyl carbonate 638.17
    propanediol butyl ether 485.58
    triethyl orthoformate 600.48
    p-tert-butyltoluene 178.74
    methyl 4-tert-butylbenzoate 669.82
    morpholine 4857.96
    tert-butylamine 541.83
    n-dodecanol 81.93
    dimethoxymethane 3844.55
    ethylene carbonate 1475.02
    cyrene 592.64
    2-ethoxyethyl acetate 1963.81
    2-ethylhexyl acetate 1193.28
    1,2,4-trichlorobenzene 2772.98
    4-methylpyridine 5605.89
    dibutyl ether 501.5
    2,6-dimethyl-4-heptanol 178.1
    DEF 5148.89
    dimethyl isosorbide 1299.04
    tetrachloroethylene 4425.67
    eugenol 650.02
    triacetin 941.27
    span 80 441.33
    1,4-butanediol 226.91
    1,1-dichloroethane 6840.25
    2-methyl-1-pentanol 922.15
    methyl formate 1095.27
    2-methyl-1-butanol 1568.65
    n-decane 16.24
    butyronitrile 1944.83
    3,7-dimethyl-1-octanol 261.64
    1-chlorooctane 188.53
    1-chlorotetradecane 54.13
    n-nonane 14.61
    undecane 11.36
    tert-butylcyclohexane 60.95
    cyclooctane 27.67
    cyclopentanol 1099.03
    tetrahydropyran 4461.08
    tert-amyl methyl ether 1848.39
    2,5,8-trioxanonane 1135.28
    1-hexene 613.27
    2-isopropoxyethanol 1102.09
    2,2,2-trifluoroethanol 254.33
    methyl butyrate 2536.02

    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