Benzoic acid, 4-(hexyloxy)-, 4-[(2S)-2-methylbutyl]phenyl ester

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  • Identifiers

    CAS number
    69777-59-9

    Molecular formula
    C24H32O3

    SMILES
    CCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C[C@@H](C)CC

    Safety labels

  • Odor profile

    Fragrance
    Floral 70.02%
    Balsamic 59.91%
    Sweet 45.91%
    Herbal 44.72%
    Spicy 38.48%
    Animal 29.88%
    Green 28.73%
    Fresh 28.52%
    Fruity 27.4%
    Rose 26.7%

     

    Flavor
    Herbal 52.99%
    Woody 43.01%
    Balsam 41.19%
    Spicy 35.33%
    Warm 30.18%
    Spice 28.46%
    Floral 25.43%
    Oily 25.32%
    Mild 24.01%
    Green 22.84%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.8

    pKa est.
    8.72 (weak base)

    Molecular weight
    368.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    454°C

    Flash point

    • 192.4 ˚C est.

  • Synonyms

    • DTXSID70887668
    • Benzoic acid, 4-(hexyloxy)-, 4-[(2S)-2-methylbutyl]phenyl ester
    • Benzoic acid, 4-(hexyloxy)-, 4-((2S)-2-methylbutyl)phenyl ester
    • RefChem:565927
    • DTXCID101026955
    • (S)-p-(2-Methylbutyl)phenyl p-(hexyloxy)benzoate
    • 69777-59-9
    • Methylbutylphenyl hexyloxybenzoate, (2S)-
    • C0LRL526N9
    • [4-[(2S)-2-methylbutyl]phenyl] 4-hexoxybenzoate
    • UNII-C0LRL526N9
    • EINECS 274-112-5
    • 4-[(2S)-2-methylbutyl]phenyl 4-(hexyloxy)benzoate
    • SCHEMBL9099160
    • GRCRRVLEAGHZGB-IBGZPJMESA-N
    • (S)-CE 4
    • Benzoic acid, 4-(hexyloxy)-, 4-(2-methylbutyl)phenyl ester, (S)-
    • (2S)-methylbutylphenyl hexyloxybenzoate
    • METHYLBUTYLPHENYL HEXYLOXYBENZOATE
    • NS00061462
    • Q27275020
    • BENZOIC ACID, 4-(HEXYLOXY)-, ((2S)-2-METHYLBUTYL)PHENYL ESTER
    • 69777-59-9

  • Applications

    Benzoic acid, 4-(hexyloxy)-, 4-[(2S)-2-methylbutyl]phenyl ester (CAS number: 69777-59-9) is used primarily in fragrance chemistry as a fragrance ingredient and fixative, helping to modulate volatility and longevity of scent profiles in perfumery and personal care formulations. It can serve as an aroma component in household products such as air fresheners and scented cleaners, and may be used as a fragrance additive in coatings and inks for scented packaging or specialty finishes. In industrial manufacturing, it is often evaluated as an intermediate in the synthesis of additional fragrance materials and related esters. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 509.17
    methanol 456.28
    isopropanol 297.87
    water 0.11
    ethyl acetate 1933.64
    n-propanol 517.23
    acetone 1755.38
    n-butanol 421.13
    acetonitrile 675.89
    DMF 1143.91
    toluene 715.76
    isobutanol 312.76
    1,4-dioxane 1055.29
    methyl acetate 1338.17
    THF 1926.25
    2-butanone 1654.74
    n-pentanol 283.04
    sec-butanol 402.18
    n-hexane 16.55
    ethylene glycol 23.41
    NMP 1274.03
    cyclohexane 55.36
    DMSO 1467.15
    n-butyl acetate 684.04
    n-octanol 73.61
    chloroform 4104.64
    n-propyl acetate 836.83
    acetic acid 554.25
    dichloromethane 5691.75
    cyclohexanone 1896.7
    propylene glycol 75.77
    isopropyl acetate 957.58
    DMAc 1765.57
    2-ethoxyethanol 580.38
    isopentanol 336.19
    n-heptane 8.25
    ethyl formate 530.5
    1,2-dichloroethane 3826.65
    n-hexanol 182.58
    2-methoxyethanol 758.17
    isobutyl acetate 442.06
    tetrachloromethane 319.28
    n-pentyl acetate 470.64
    transcutol 2478.71
    n-heptanol 94.54
    ethylbenzene 229.82
    MIBK 587.78
    2-propoxyethanol 518.19
    tert-butanol 319.55
    MTBE 738.9
    2-butoxyethanol 307.02
    propionic acid 517.51
    o-xylene 296.13
    formic acid 114.75
    diethyl ether 999.88
    m-xylene 314.24
    p-xylene 281.14
    chlorobenzene 1239.39
    dimethyl carbonate 475.72
    n-octane 5.54
    formamide 341.82
    cyclopentanone 1967.34
    2-pentanone 1338.53
    anisole 625.43
    cyclopentyl methyl ether 972.08
    gamma-butyrolactone 1941.48
    1-methoxy-2-propanol 612.06
    pyridine 1563.34
    3-pentanone 1083.38
    furfural 1219.15
    n-dodecane 5.19
    diethylene glycol 221.91
    diisopropyl ether 183.41
    tert-amyl alcohol 381.17
    acetylacetone 1403.29
    n-hexadecane 6.38
    acetophenone 636.8
    methyl propionate 1338.0
    isopentyl acetate 604.84
    trichloroethylene 5541.79
    n-nonanol 76.61
    cyclohexanol 444.8
    benzyl alcohol 425.87
    2-ethylhexanol 118.89
    isooctanol 94.67
    dipropyl ether 225.84
    1,2-dichlorobenzene 1012.2
    ethyl lactate 249.1
    propylene carbonate 972.18
    n-methylformamide 612.56
    2-pentanol 272.06
    n-pentane 13.89
    1-propoxy-2-propanol 374.39
    1-methoxy-2-propyl acetate 794.23
    2-(2-methoxypropoxy) propanol 308.2
    mesitylene 146.09
    ε-caprolactone 1519.83
    p-cymene 85.86
    epichlorohydrin 3419.48
    1,1,1-trichloroethane 2191.89
    2-aminoethanol 117.62
    morpholine-4-carbaldehyde 1075.52
    sulfolane 1889.67
    2,2,4-trimethylpentane 19.8
    2-methyltetrahydrofuran 1467.09
    n-hexyl acetate 474.26
    isooctane 11.48
    2-(2-butoxyethoxy)ethanol 463.43
    sec-butyl acetate 578.39
    tert-butyl acetate 855.47
    decalin 29.74
    glycerin 94.11
    diglyme 1135.22
    acrylic acid 375.07
    isopropyl myristate 132.47
    n-butyric acid 925.96
    acetyl acetate 891.53
    di(2-ethylhexyl) phthalate 135.19
    ethyl propionate 738.48
    nitromethane 1724.7
    1,2-diethoxyethane 866.54
    benzonitrile 548.54
    trioctyl phosphate 80.18
    1-bromopropane 1459.21
    gamma-valerolactone 2109.98
    n-decanol 52.09
    triethyl phosphate 203.71
    4-methyl-2-pentanol 139.53
    propionitrile 589.64
    vinylene carbonate 804.27
    1,1,2-trichlorotrifluoroethane 1346.49
    DMS 578.93
    cumene 111.24
    2-octanol 69.24
    2-hexanone 704.93
    octyl acetate 178.25
    limonene 139.06
    1,2-dimethoxyethane 950.07
    ethyl orthosilicate 194.1
    tributyl phosphate 127.19
    diacetone alcohol 653.58
    N,N-dimethylaniline 286.4
    acrylonitrile 689.87
    aniline 727.56
    1,3-propanediol 241.69
    bromobenzene 1410.81
    dibromomethane 3065.59
    1,1,2,2-tetrachloroethane 4157.7
    2-methyl-cyclohexyl acetate 331.6
    tetrabutyl urea 164.12
    diisobutyl methanol 76.79
    2-phenylethanol 326.33
    styrene 361.96
    dioctyl adipate 236.72
    dimethyl sulfate 730.33
    ethyl butyrate 500.74
    methyl lactate 355.0
    butyl lactate 291.31
    diethyl carbonate 324.27
    propanediol butyl ether 219.13
    triethyl orthoformate 302.52
    p-tert-butyltoluene 80.14
    methyl 4-tert-butylbenzoate 363.23
    morpholine 1555.43
    tert-butylamine 176.89
    n-dodecanol 37.78
    dimethoxymethane 1174.06
    ethylene carbonate 749.29
    cyrene 304.83
    2-ethoxyethyl acetate 863.69
    2-ethylhexyl acetate 454.93
    1,2,4-trichlorobenzene 1209.68
    4-methylpyridine 1532.5
    dibutyl ether 200.32
    2,6-dimethyl-4-heptanol 76.79
    DEF 1324.4
    dimethyl isosorbide 649.9
    tetrachloroethylene 2110.87
    eugenol 317.98
    triacetin 548.78
    span 80 232.05
    1,4-butanediol 91.58
    1,1-dichloroethane 2751.17
    2-methyl-1-pentanol 287.96
    methyl formate 449.85
    2-methyl-1-butanol 378.3
    n-decane 9.51
    butyronitrile 569.98
    3,7-dimethyl-1-octanol 104.42
    1-chlorooctane 86.56
    1-chlorotetradecane 28.1
    n-nonane 8.3
    undecane 6.63
    tert-butylcyclohexane 23.46
    cyclooctane 11.89
    cyclopentanol 404.3
    tetrahydropyran 1514.08
    tert-amyl methyl ether 519.03
    2,5,8-trioxanonane 583.58
    1-hexene 140.33
    2-isopropoxyethanol 419.53
    2,2,2-trifluoroethanol 210.3
    methyl butyrate 955.12

    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