Methylbutylphenyl decyloxybenzoate, (2S)-

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  • Identifiers

    CAS number
    69777-63-5

    Molecular formula
    C28H40O3

    SMILES
    CCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C[C@@H](C)CC

    Safety labels

  • Odor profile

    Fragrance
    Floral 73.23%
    Balsamic 55.69%
    Sweet 44.52%
    Rose 34.77%
    Herbal 31.78%
    Spicy 31.63%
    Fresh 31.6%
    Waxy 30.31%
    Animal 29.17%
    Lily 28.27%

     

    Flavor
    Herbal 42.58%
    Woody 35.34%
    Balsam 34.56%
    Oily 28.01%
    Mild 27.66%
    Warm 26.84%
    Waxy 25.76%
    Spicy 24.82%
    Spice 24.03%
    Sappy 20.79%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.9

    pKa est.
    8.93 (weak base)

    Molecular weight
    424.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    513°C

    Flash point

    • 206.5 ˚C est.

  • Synonyms

    • Methylbutylphenyl decyloxybenzoate, (2S)-
    • U77C9F349O
    • EINECS 274-114-6
    • CE 6 (ESTER)
    • DTXSID40887670
    • Benzoic acid, 4-(decyloxy)-, 4-((2S)-2-methylbutyl)phenyl ester
    • Benzoic acid, 4-(decyloxy)-, 4-[(2S)-2-methylbutyl]phenyl ester
    • METHYLBUTYLPHENYL DECYLOXYBENZOATE
    • Benzoic acid, 4-(decyloxy)-, 4-(2-methylbutyl)phenyl ester, (S)-
    • RefChem:818537
    • DTXCID501026957
    • METHYLBUTYLPHENYL DECYLOXYBENZOATE [INCI]
    • 69777-63-5
    • p-(2-Methylbutyl)phenyl (S)-4-(decyloxy)benzoate
    • [4-[(2S)-2-methylbutyl]phenyl] 4-decoxybenzoate
    • UNII-U77C9F349O
    • 4-[(2S)-2-methylbutyl]phenyl 4-(decyloxy)benzoate
    • SCHEMBL9100320
    • AXTSICLPKIDIMY-QHCPKHFHSA-N
    • (2S)-methylbutylphenyl decyloxybenzoate
    • NS00062695
    • Q27290785
    • 69777-63-5

  • Applications

    Chemical name: Methylbutylphenyl decyloxybenzoate, (2S)-; CAS number: 69777-63-5. A fragrance ester commonly used as a fragrance ingredient and odorant in perfumery, with potential to function as a fixative to extend scent longevity in perfumes, eau de parfums, and personal-care formulations. In cosmetics and personal care, it may appear in scented creams, lotions, shampoos, and other products to provide specific aroma notes. It is also found in household products such as detergents, dishwashing products, and cleaning formulations to impart a pleasant fragrance. It may be used in coatings/inks and some polymer formulations as an aroma additive, and its compatibility is evaluated with formulation matrices and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 227.86
    methanol 211.9
    isopropanol 166.72
    water 0.29
    ethyl acetate 1092.46
    n-propanol 279.5
    acetone 1054.37
    n-butanol 254.33
    acetonitrile 332.89
    DMF 709.22
    toluene 484.44
    isobutanol 204.37
    1,4-dioxane 715.81
    methyl acetate 823.72
    THF 1619.35
    2-butanone 1058.05
    n-pentanol 183.68
    sec-butanol 245.86
    n-hexane 17.41
    ethylene glycol 13.33
    NMP 1146.93
    cyclohexane 72.13
    DMSO 947.81
    n-butyl acetate 461.51
    n-octanol 70.27
    chloroform 3203.14
    n-propyl acetate 643.16
    acetic acid 412.23
    dichloromethane 4215.99
    cyclohexanone 1587.3
    propylene glycol 43.17
    isopropyl acetate 634.76
    DMAc 1423.43
    2-ethoxyethanol 360.34
    isopentanol 214.72
    n-heptane 10.9
    ethyl formate 389.05
    1,2-dichloroethane 2483.83
    n-hexanol 109.27
    2-methoxyethanol 423.36
    isobutyl acetate 353.41
    tetrachloromethane 396.18
    n-pentyl acetate 495.51
    transcutol 1415.5
    n-heptanol 88.3
    ethylbenzene 168.49
    MIBK 442.28
    2-propoxyethanol 301.04
    tert-butanol 204.66
    MTBE 486.42
    2-butoxyethanol 274.82
    propionic acid 391.0
    o-xylene 242.17
    formic acid 87.2
    diethyl ether 502.45
    m-xylene 222.37
    p-xylene 227.26
    chlorobenzene 861.26
    dimethyl carbonate 316.79
    n-octane 7.38
    formamide 242.18
    cyclopentanone 1611.88
    2-pentanone 857.35
    anisole 445.24
    cyclopentyl methyl ether 715.14
    gamma-butyrolactone 1604.62
    1-methoxy-2-propanol 380.32
    pyridine 1057.84
    3-pentanone 715.32
    furfural 974.66
    n-dodecane 5.56
    diethylene glycol 112.61
    diisopropyl ether 122.8
    tert-amyl alcohol 265.04
    acetylacetone 1021.33
    n-hexadecane 6.86
    acetophenone 486.11
    methyl propionate 834.9
    isopentyl acetate 431.79
    trichloroethylene 3990.5
    n-nonanol 73.3
    cyclohexanol 355.39
    benzyl alcohol 293.56
    2-ethylhexanol 88.66
    isooctanol 90.96
    dipropyl ether 189.74
    1,2-dichlorobenzene 817.94
    ethyl lactate 191.31
    propylene carbonate 830.88
    n-methylformamide 399.37
    2-pentanol 171.32
    n-pentane 16.42
    1-propoxy-2-propanol 253.15
    1-methoxy-2-propyl acetate 554.7
    2-(2-methoxypropoxy) propanol 232.87
    mesitylene 111.66
    ε-caprolactone 1361.52
    p-cymene 73.04
    epichlorohydrin 2400.33
    1,1,1-trichloroethane 1878.18
    2-aminoethanol 67.0
    morpholine-4-carbaldehyde 841.17
    sulfolane 1782.79
    2,2,4-trimethylpentane 20.67
    2-methyltetrahydrofuran 1165.07
    n-hexyl acetate 415.87
    isooctane 10.12
    2-(2-butoxyethoxy)ethanol 329.49
    sec-butyl acetate 438.75
    tert-butyl acetate 650.05
    decalin 31.18
    glycerin 57.49
    diglyme 901.87
    acrylic acid 286.46
    isopropyl myristate 114.13
    n-butyric acid 709.34
    acetyl acetate 607.96
    di(2-ethylhexyl) phthalate 113.37
    ethyl propionate 548.0
    nitromethane 1170.4
    1,2-diethoxyethane 569.0
    benzonitrile 358.15
    trioctyl phosphate 72.68
    1-bromopropane 1007.64
    gamma-valerolactone 1883.33
    n-decanol 46.56
    triethyl phosphate 180.31
    4-methyl-2-pentanol 96.96
    propionitrile 335.26
    vinylene carbonate 684.43
    1,1,2-trichlorotrifluoroethane 1061.31
    DMS 433.03
    cumene 91.97
    2-octanol 70.31
    2-hexanone 537.32
    octyl acetate 154.87
    limonene 122.89
    1,2-dimethoxyethane 695.71
    ethyl orthosilicate 178.04
    tributyl phosphate 106.11
    diacetone alcohol 494.84
    N,N-dimethylaniline 222.36
    acrylonitrile 372.67
    aniline 459.33
    1,3-propanediol 141.52
    bromobenzene 1018.78
    dibromomethane 2226.57
    1,1,2,2-tetrachloroethane 3099.13
    2-methyl-cyclohexyl acetate 286.48
    tetrabutyl urea 144.61
    diisobutyl methanol 60.53
    2-phenylethanol 209.94
    styrene 251.1
    dioctyl adipate 211.05
    dimethyl sulfate 587.63
    ethyl butyrate 402.82
    methyl lactate 239.33
    butyl lactate 282.34
    diethyl carbonate 251.87
    propanediol butyl ether 174.09
    triethyl orthoformate 273.92
    p-tert-butyltoluene 66.14
    methyl 4-tert-butylbenzoate 342.96
    morpholine 984.4
    tert-butylamine 116.06
    n-dodecanol 32.29
    dimethoxymethane 700.24
    ethylene carbonate 645.9
    cyrene 266.02
    2-ethoxyethyl acetate 771.9
    2-ethylhexyl acetate 343.83
    1,2,4-trichlorobenzene 985.57
    4-methylpyridine 1049.58
    dibutyl ether 175.71
    2,6-dimethyl-4-heptanol 60.53
    DEF 891.11
    dimethyl isosorbide 535.24
    tetrachloroethylene 1727.46
    eugenol 277.35
    triacetin 512.71
    span 80 194.36
    1,4-butanediol 57.77
    1,1-dichloroethane 1863.33
    2-methyl-1-pentanol 198.52
    methyl formate 315.33
    2-methyl-1-butanol 244.33
    n-decane 11.58
    butyronitrile 355.05
    3,7-dimethyl-1-octanol 83.64
    1-chlorooctane 87.16
    1-chlorotetradecane 26.12
    n-nonane 10.21
    undecane 7.53
    tert-butylcyclohexane 22.86
    cyclooctane 16.65
    cyclopentanol 317.97
    tetrahydropyran 1077.29
    tert-amyl methyl ether 382.92
    2,5,8-trioxanonane 432.99
    1-hexene 104.46
    2-isopropoxyethanol 283.62
    2,2,2-trifluoroethanol 197.26
    methyl butyrate 728.72

    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