Methylbutylphenyl heptylbiphenylcarboxylate, (2S)-

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  • Identifiers

    CAS number
    69777-71-5

    Molecular formula
    C31H38O2

    SMILES
    CCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C[C@@H](C)CC

    Safety labels

  • Odor profile

    Fragrance
    Floral 55.52%
    Balsamic 48.02%
    Herbal 41.68%
    Green 34.83%
    Spicy 34.44%
    Animal 33.32%
    Waxy 32.99%
    Oily 30.18%
    Rose 29.09%
    Sweet 28.6%

     

    Flavor
    Herbal 38.77%
    Woody 32.91%
    Balsam 30.66%
    Spice 25.67%
    Herb 23.89%
    Warm 22.5%
    Mild 22.44%
    Waxy 21.48%
    Spicy 21.19%
    Creosote 20.51%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    10.6

    pKa est.
    8.92 (weak base)

    Molecular weight
    442.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    554°C

    Flash point

    • 224.51 ˚C est.

  • Synonyms

    • 69777-71-5
    • 5Q8EJN5495
    • DTXSID60887672
    • Methylbutylphenyl heptylbiphenylcarboxylate, (2S)-
    • EINECS 274-116-7
    • (1,1'-Biphenyl)-4-carboxylic acid, 4'-heptyl-, 4-((2S)-2-methylbutyl)phenyl ester
    • [1,1'-Biphenyl]-4-carboxylic acid, 4'-heptyl-, 4-[(2S)-2-methylbutyl]phenyl ester
    • METHYLBUTYLPHENYL HEPTYLBIPHENYLCARBOXYLATE
    • (1,1'-BIPHENYL)-4-CARBOXYLIC ACID, 4'-HEPTYL-, 4-(2-METHYLBUTYL)PHENYL ESTER, (S)-
    • [1,1'-Biphenyl]-4-carboxylic acid, 4'-heptyl-, 4-(2-methylbutyl)phenyl ester, (S)-
    • RefChem:818539
    • DTXCID901026959
    • METHYLBUTYLPHENYL HEPTYLBIPHENYLCARBOXYLATE [INCI]
    • UNII-5Q8EJN5495
    • CE11
    • SCHEMBL20594622
    • OFPKTMNHQRPVJW-DEOSSOPVSA-N
    • NS00062696
    • (2S)-methylbutylphenyl heptylbiphenylcarboxylate
    • Q27262738
    • (S)-4-(2-Methylbutyl)phenyl 4'-heptyl(1,1'-biphenyl)-4-carboxylate
    • 4-[(2S)-2-Methylbutyl]phenyl 4'-heptyl[1,1'-biphenyl]-4-carboxylate
    • 69777-71-5

  • Applications

    Methylbutylphenyl heptylbiphenylcarboxylate, (2S)- (CAS number: 69777-71-5) finds applications as a fragrance ingredient with fixative properties in perfumery and cosmetics, helping to extend scent longevity. Its bulky ester structure also suggests potential roles as a plasticizer or processing aid in polymers and coatings, improving flexibility and handling of formulations. In industrial and personal care contexts, it may be used as a fragrance component in household and personal care products or as a solvent/diluent in certain formulations. Use should be in accordance with local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 96.18
    methanol 93.6
    isopropanol 60.45
    water 0.07
    ethyl acetate 325.41
    n-propanol 131.2
    acetone 318.65
    n-butanol 112.89
    acetonitrile 73.18
    DMF 316.15
    toluene 298.65
    isobutanol 82.44
    1,4-dioxane 268.55
    methyl acetate 267.79
    THF 738.76
    2-butanone 455.08
    n-pentanol 91.59
    sec-butanol 106.56
    n-hexane 6.82
    ethylene glycol 4.2
    NMP 419.02
    cyclohexane 14.96
    DMSO 245.21
    n-butyl acetate 183.05
    n-octanol 23.81
    chloroform 1593.93
    n-propyl acetate 221.54
    acetic acid 122.6
    dichloromethane 1992.41
    cyclohexanone 613.3
    propylene glycol 16.98
    isopropyl acetate 207.11
    DMAc 695.84
    2-ethoxyethanol 153.31
    isopentanol 92.68
    n-heptane 3.77
    ethyl formate 126.71
    1,2-dichloroethane 1069.83
    n-hexanol 53.51
    2-methoxyethanol 172.96
    isobutyl acetate 137.09
    tetrachloromethane 125.24
    n-pentyl acetate 170.64
    transcutol 549.45
    n-heptanol 35.49
    ethylbenzene 94.58
    MIBK 180.01
    2-propoxyethanol 141.6
    tert-butanol 66.55
    MTBE 189.79
    2-butoxyethanol 110.84
    propionic acid 127.11
    o-xylene 116.84
    formic acid 27.99
    diethyl ether 199.63
    m-xylene 115.4
    p-xylene 108.5
    chlorobenzene 486.08
    dimethyl carbonate 124.34
    n-octane 2.48
    formamide 75.17
    cyclopentanone 626.56
    2-pentanone 338.67
    anisole 239.99
    cyclopentyl methyl ether 275.3
    gamma-butyrolactone 535.48
    1-methoxy-2-propanol 157.09
    pyridine 559.96
    3-pentanone 295.92
    furfural 370.82
    n-dodecane 1.82
    diethylene glycol 41.17
    diisopropyl ether 42.48
    tert-amyl alcohol 97.47
    acetylacetone 352.56
    n-hexadecane 2.22
    acetophenone 223.11
    methyl propionate 288.66
    isopentyl acetate 176.72
    trichloroethylene 1954.52
    n-nonanol 26.44
    cyclohexanol 114.55
    benzyl alcohol 157.4
    2-ethylhexanol 40.63
    isooctanol 37.01
    dipropyl ether 72.15
    1,2-dichlorobenzene 408.32
    ethyl lactate 70.37
    propylene carbonate 282.46
    n-methylformamide 150.09
    2-pentanol 69.63
    n-pentane 5.94
    1-propoxy-2-propanol 105.24
    1-methoxy-2-propyl acetate 241.56
    2-(2-methoxypropoxy) propanol 101.48
    mesitylene 46.74
    ε-caprolactone 489.77
    p-cymene 31.9
    epichlorohydrin 1134.7
    1,1,1-trichloroethane 709.07
    2-aminoethanol 25.4
    morpholine-4-carbaldehyde 308.99
    sulfolane 579.65
    2,2,4-trimethylpentane 7.22
    2-methyltetrahydrofuran 437.97
    n-hexyl acetate 143.81
    isooctane 3.58
    2-(2-butoxyethoxy)ethanol 136.56
    sec-butyl acetate 168.88
    tert-butyl acetate 230.41
    decalin 10.04
    glycerin 19.68
    diglyme 351.23
    acrylic acid 94.85
    isopropyl myristate 44.1
    n-butyric acid 232.82
    acetyl acetate 177.16
    di(2-ethylhexyl) phthalate 46.34
    ethyl propionate 189.91
    nitromethane 314.36
    1,2-diethoxyethane 235.73
    benzonitrile 155.78
    trioctyl phosphate 27.42
    1-bromopropane 442.65
    gamma-valerolactone 754.98
    n-decanol 17.18
    triethyl phosphate 67.06
    4-methyl-2-pentanol 39.64
    propionitrile 111.93
    vinylene carbonate 261.64
    1,1,2-trichlorotrifluoroethane 447.55
    DMS 162.23
    cumene 44.82
    2-octanol 26.08
    2-hexanone 238.52
    octyl acetate 57.92
    limonene 48.69
    1,2-dimethoxyethane 308.43
    ethyl orthosilicate 69.33
    tributyl phosphate 39.58
    diacetone alcohol 187.33
    N,N-dimethylaniline 115.38
    acrylonitrile 125.12
    aniline 249.32
    1,3-propanediol 54.37
    bromobenzene 551.83
    dibromomethane 945.9
    1,1,2,2-tetrachloroethane 1420.33
    2-methyl-cyclohexyl acetate 117.3
    tetrabutyl urea 53.57
    diisobutyl methanol 26.06
    2-phenylethanol 113.92
    styrene 141.46
    dioctyl adipate 79.18
    dimethyl sulfate 210.89
    ethyl butyrate 149.23
    methyl lactate 82.54
    butyl lactate 98.03
    diethyl carbonate 89.11
    propanediol butyl ether 62.57
    triethyl orthoformate 105.39
    p-tert-butyltoluene 29.86
    methyl 4-tert-butylbenzoate 137.79
    morpholine 388.57
    tert-butylamine 36.36
    n-dodecanol 12.21
    dimethoxymethane 304.99
    ethylene carbonate 217.39
    cyrene 115.4
    2-ethoxyethyl acetate 296.07
    2-ethylhexyl acetate 146.8
    1,2,4-trichlorobenzene 463.15
    4-methylpyridine 565.51
    dibutyl ether 61.52
    2,6-dimethyl-4-heptanol 26.06
    DEF 356.81
    dimethyl isosorbide 236.46
    tetrachloroethylene 737.78
    eugenol 122.77
    triacetin 165.67
    span 80 79.94
    1,4-butanediol 21.59
    1,1-dichloroethane 786.88
    2-methyl-1-pentanol 97.73
    methyl formate 104.14
    2-methyl-1-butanol 112.32
    n-decane 3.72
    butyronitrile 124.97
    3,7-dimethyl-1-octanol 33.19
    1-chlorooctane 29.26
    1-chlorotetradecane 8.86
    n-nonane 3.22
    undecane 2.45
    tert-butylcyclohexane 8.8
    cyclooctane 4.22
    cyclopentanol 95.45
    tetrahydropyran 407.43
    tert-amyl methyl ether 159.35
    2,5,8-trioxanonane 183.74
    1-hexene 49.82
    2-isopropoxyethanol 115.47
    2,2,2-trifluoroethanol 49.84
    methyl butyrate 256.31

    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