Methylbutylphenyl octyloxybenzoate, (2S)-

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  • Identifiers

    CAS number
    69777-61-3

    Molecular formula
    C26H36O3

    SMILES
    CCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C[C@@H](C)CC

    Safety labels

  • Odor profile

    Fragrance
    Floral 74.04%
    Balsamic 57.28%
    Sweet 45.45%
    Herbal 36.35%
    Spicy 34.12%
    Rose 32.69%
    Fresh 31.91%
    Animal 29.42%
    Lily 28.82%
    Neroli 25.12%

     

    Flavor
    Herbal 48.35%
    Woody 39.48%
    Balsam 37.44%
    Spicy 29.95%
    Warm 28.81%
    Oily 27.16%
    Spice 26.39%
    Mild 25.89%
    Waxy 23.82%
    Floral 21.16%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.9

    pKa est.
    8.82 (weak base)

    Molecular weight
    396.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    483°C

    Flash point

    • 199.36 ˚C est.

  • Synonyms

    • Benzoic acid, 4-(octyloxy)-, 4-((2S)-2-methylbutyl)phenyl ester
    • PM117M1KUL
    • Methylbutylphenyl octyloxybenzoate, (2S)-
    • EINECS 274-113-0
    • DTXSID30887669
    • Benzoic acid, 4-(octyloxy)-, 4-[(2S)-2-methylbutyl]phenyl ester
    • 4-(2-Methylbutyl)phenyl (S)-4-(octyloxy)benzoate
    • METHYLBUTYLPHENYL OCTYLOXYBENZOATE
    • Benzoic acid, 4-(octyloxy)-, 4-(2-methylbutyl)phenyl ester, (S)-
    • RefChem:818540
    • DTXCID801026956
    • METHYLBUTYLPHENYL OCTYLOXYBENZOATE [INCI]
    • 69777-61-3
    • [4-[(2S)-2-methylbutyl]phenyl] 4-octoxybenzoate
    • UNII-PM117M1KUL
    • 4-[(2S)-2-methylbutyl]phenyl 4-(octyloxy)benzoate
    • SCHEMBL9101230
    • XSEXHHROOVDZBQ-NRFANRHFSA-N
    • (2S)-methylbutylphenyl octyloxybenzoate
    • Q27286623
    • 69777-61-3

  • Applications

    Methylbutylphenyl octyloxybenzoate, (2S)- is used as a solvent and emollient in cosmetics and personal care products, acting as a carrier for active ingredients and fragrances. In perfumery, it commonly acts as a fragrance solvent and carrier, helping dissolve and stabilize aroma components. In coatings, inks, and plastics, it functions as a plasticizer and processing aid to improve flexibility, compatibility, and dispersion of formulation components. It is also encountered as an intermediate in organic synthesis and as a formulation solvent or carrier in cleaning products. These applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 398.73
    methanol 358.12
    isopropanol 263.55
    water 0.17
    ethyl acetate 1632.87
    n-propanol 451.66
    acetone 1535.38
    n-butanol 379.23
    acetonitrile 517.04
    DMF 994.48
    toluene 663.36
    isobutanol 293.4
    1,4-dioxane 964.67
    methyl acetate 1178.52
    THF 2029.02
    2-butanone 1490.92
    n-pentanol 261.6
    sec-butanol 365.36
    n-hexane 17.8
    ethylene glycol 19.26
    NMP 1310.03
    cyclohexane 68.39
    DMSO 1348.56
    n-butyl acetate 619.2
    n-octanol 79.06
    chloroform 3968.78
    n-propyl acetate 833.19
    acetic acid 522.24
    dichloromethane 5451.46
    cyclohexanone 1945.25
    propylene glycol 64.68
    isopropyl acetate 855.14
    DMAc 1727.32
    2-ethoxyethanol 514.99
    isopentanol 305.87
    n-heptane 10.04
    ethyl formate 511.87
    1,2-dichloroethane 3437.54
    n-hexanol 160.5
    2-methoxyethanol 643.22
    isobutyl acetate 441.43
    tetrachloromethane 397.57
    n-pentyl acetate 530.78
    transcutol 2077.97
    n-heptanol 102.0
    ethylbenzene 219.05
    MIBK 554.79
    2-propoxyethanol 440.47
    tert-butanol 293.94
    MTBE 674.33
    2-butoxyethanol 323.01
    propionic acid 509.53
    o-xylene 299.98
    formic acid 107.02
    diethyl ether 805.45
    m-xylene 291.41
    p-xylene 278.33
    chlorobenzene 1150.56
    dimethyl carbonate 414.05
    n-octane 6.61
    formamide 315.85
    cyclopentanone 1983.17
    2-pentanone 1190.87
    anisole 585.09
    cyclopentyl methyl ether 922.33
    gamma-butyrolactone 1977.48
    1-methoxy-2-propanol 537.14
    pyridine 1451.31
    3-pentanone 968.1
    furfural 1205.63
    n-dodecane 5.7
    diethylene glycol 174.24
    diisopropyl ether 164.82
    tert-amyl alcohol 364.22
    acetylacetone 1303.03
    n-hexadecane 7.04
    acetophenone 610.74
    methyl propionate 1186.38
    isopentyl acetate 562.58
    trichloroethylene 5176.65
    n-nonanol 81.4
    cyclohexanol 451.67
    benzyl alcohol 400.06
    2-ethylhexanol 112.91
    isooctanol 102.26
    dipropyl ether 225.95
    1,2-dichlorobenzene 1000.31
    ethyl lactate 242.84
    propylene carbonate 1000.52
    n-methylformamide 560.19
    2-pentanol 244.9
    n-pentane 16.17
    1-propoxy-2-propanol 342.89
    1-methoxy-2-propyl acetate 728.38
    2-(2-methoxypropoxy) propanol 290.98
    mesitylene 140.5
    ε-caprolactone 1621.93
    p-cymene 85.54
    epichlorohydrin 3224.55
    1,1,1-trichloroethane 2239.2
    2-aminoethanol 101.35
    morpholine-4-carbaldehyde 1045.53
    sulfolane 2033.04
    2,2,4-trimethylpentane 21.87
    2-methyltetrahydrofuran 1515.05
    n-hexyl acetate 485.71
    isooctane 11.63
    2-(2-butoxyethoxy)ethanol 425.02
    sec-butyl acetate 561.76
    tert-butyl acetate 816.93
    decalin 33.13
    glycerin 80.94
    diglyme 1106.61
    acrylic acid 364.89
    isopropyl myristate 131.94
    n-butyric acid 906.69
    acetyl acetate 796.76
    di(2-ethylhexyl) phthalate 133.73
    ethyl propionate 716.78
    nitromethane 1575.64
    1,2-diethoxyethane 770.18
    benzonitrile 495.6
    trioctyl phosphate 82.02
    1-bromopropane 1358.62
    gamma-valerolactone 2202.47
    n-decanol 53.6
    triethyl phosphate 208.95
    4-methyl-2-pentanol 129.33
    propionitrile 497.19
    vinylene carbonate 820.21
    1,1,2-trichlorotrifluoroethane 1336.01
    DMS 539.91
    cumene 111.07
    2-octanol 76.7
    2-hexanone 691.7
    octyl acetate 178.92
    limonene 142.53
    1,2-dimethoxyethane 908.94
    ethyl orthosilicate 203.16
    tributyl phosphate 124.61
    diacetone alcohol 624.45
    N,N-dimethylaniline 274.77
    acrylonitrile 557.24
    aniline 654.74
    1,3-propanediol 211.67
    bromobenzene 1346.08
    dibromomethane 2913.03
    1,1,2,2-tetrachloroethane 3959.17
    2-methyl-cyclohexyl acetate 337.98
    tetrabutyl urea 165.98
    diisobutyl methanol 73.52
    2-phenylethanol 290.94
    styrene 336.54
    dioctyl adipate 239.76
    dimethyl sulfate 723.75
    ethyl butyrate 495.71
    methyl lactate 320.27
    butyl lactate 315.71
    diethyl carbonate 312.96
    propanediol butyl ether 213.62
    triethyl orthoformate 315.83
    p-tert-butyltoluene 78.5
    methyl 4-tert-butylbenzoate 379.27
    morpholine 1389.36
    tert-butylamine 160.91
    n-dodecanol 37.71
    dimethoxymethane 1002.74
    ethylene carbonate 772.13
    cyrene 308.45
    2-ethoxyethyl acetate 905.09
    2-ethylhexyl acetate 432.54
    1,2,4-trichlorobenzene 1193.03
    4-methylpyridine 1411.89
    dibutyl ether 201.75
    2,6-dimethyl-4-heptanol 73.52
    DEF 1187.94
    dimethyl isosorbide 640.06
    tetrachloroethylene 2117.63
    eugenol 322.42
    triacetin 575.68
    span 80 232.68
    1,4-butanediol 82.61
    1,1-dichloroethane 2522.46
    2-methyl-1-pentanol 270.06
    methyl formate 421.35
    2-methyl-1-butanol 350.8
    n-decane 11.08
    butyronitrile 506.73
    3,7-dimethyl-1-octanol 102.76
    1-chlorooctane 93.82
    1-chlorotetradecane 28.99
    n-nonane 9.61
    undecane 7.43
    tert-butylcyclohexane 25.31
    cyclooctane 15.13
    cyclopentanol 407.66
    tetrahydropyran 1452.6
    tert-amyl methyl ether 497.86
    2,5,8-trioxanonane 536.71
    1-hexene 132.88
    2-isopropoxyethanol 388.04
    2,2,2-trifluoroethanol 218.7
    methyl butyrate 940.1

    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