Methylbutylphenyl dodecyloxybenzoate, (2S)-

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  • Identifiers

    CAS number
    83846-95-1

    Molecular formula
    C30H44O3

    SMILES
    CCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C[C@@H](C)CC

    Safety labels

  • Odor profile

    Fragrance
    Floral 70.07%
    Balsamic 54.37%
    Sweet 42.55%
    Waxy 38.12%
    Rose 34.23%
    Fresh 30.49%
    Spicy 29.82%
    Herbal 28.7%
    Animal 28.63%
    Oily 28.04%

     

    Flavor
    Herbal 36.99%
    Balsam 32.15%
    Woody 31.32%
    Mild 29.38%
    Oily 28.46%
    Waxy 27.53%
    Warm 24.79%
    Spice 21.8%
    Bland 20.95%
    Sappy 20.61%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    11.0

    pKa est.
    9.08 (weak base)

    Molecular weight
    452.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    542°C

    Flash point

    • 213.51 ˚C est.

  • Synonyms

    • Methylbutylphenyl dodecyloxybenzoate, (2S)-
    • 17NL35IW13
    • EINECS 281-075-9
    • DTXSID70888615
    • Benzoic acid, 4-(dodecyloxy)-, 4-[(2S)-2-methylbutyl]phenyl ester
    • (S)-(+)-4-n-Dodecyloxy-4'-(2-methylbutyl)phenylbenzoate
    • METHYLBUTYLPHENYL DODECYLOXYBENZOATE
    • Benzoic acid, 4-(dodecyloxy)-, 4-((2S)-2-methylbutyl)phenyl ester
    • Benzoic acid, 4-(dodecyloxy)-, 4-(2-methylbutyl)phenyl ester, (S)-
    • RefChem:818538
    • DTXCID601027891
    • METHYLBUTYLPHENYL DODECYLOXYBENZOATE [INCI]
    • BENZOIC ACID, 4-(DODECYLOXY)-4-((2S)-2-METHYLBUTYL)PHENYL ESTER
    • 83846-95-1
    • (+)-4-(2-Methylbutyl)phenyl 4-(dodecyloxy)benzoate
    • UNII-17NL35IW13
    • SCHEMBL9102879
    • KOWGBOBLPFEEBC-VWLOTQADSA-N
    • 4-[(2S)-2-METHYLBUTYL]PHENYL 4-(DODECYLOXY)BENZOATE
    • (2S)-methylbutylphenyl dodecyloxybenzoate
    • Q27251928
    • BENZOIC ACID, 4-(DODECYLOXY)- 4-((2S)-2-METHYLBUTYL)PHENYL ESTER
    • 83846-95-1

  • Applications

    Methylbutylphenyl dodecyloxybenzoate, (2S)- CAS number: 83846-95-1 is an aromatic ester commonly evaluated for use in fragrance and cosmetics formulations as a solvent and fixative; in perfumery it may help dissolve and stabilize odor components and extend fragrance longevity. In cosmetics/personal care it may serve as a solvent and emollient, improving texture and dispersion of active ingredients. In coatings, inks, and polymers it can act as a plasticizer or processing solvent to adjust flexibility and flow properties. In household products such as air fresheners and cleaners it can function as a fragrance solvent and carrier. It may also be used as an intermediate in fragrance synthesis, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 154.57
    methanol 143.86
    isopropanol 123.98
    water 0.5
    ethyl acetate 876.87
    n-propanol 197.62
    acetone 826.97
    n-butanol 184.47
    acetonitrile 276.18
    DMF 586.61
    toluene 407.91
    isobutanol 156.35
    1,4-dioxane 609.91
    methyl acetate 677.78
    THF 1395.8
    2-butanone 862.24
    n-pentanol 144.11
    sec-butanol 189.62
    n-hexane 20.41
    ethylene glycol 11.0
    NMP 1112.26
    cyclohexane 85.83
    DMSO 747.65
    n-butyl acetate 409.31
    n-octanol 68.91
    chloroform 2901.66
    n-propyl acetate 572.91
    acetic acid 363.59
    dichloromethane 3687.83
    cyclohexanone 1450.85
    propylene glycol 33.63
    isopropyl acetate 535.9
    DMAc 1268.99
    2-ethoxyethanol 280.18
    isopentanol 169.33
    n-heptane 13.44
    ethyl formate 341.11
    1,2-dichloroethane 2104.4
    n-hexanol 85.82
    2-methoxyethanol 314.34
    isobutyl acetate 319.92
    tetrachloromethane 434.23
    n-pentyl acetate 507.2
    transcutol 1070.85
    n-heptanol 84.7
    ethylbenzene 152.3
    MIBK 392.41
    2-propoxyethanol 233.7
    tert-butanol 159.53
    MTBE 397.33
    2-butoxyethanol 250.59
    propionic acid 343.89
    o-xylene 219.85
    formic acid 79.25
    diethyl ether 388.99
    m-xylene 196.11
    p-xylene 211.02
    chlorobenzene 759.12
    dimethyl carbonate 293.1
    n-octane 9.27
    formamide 201.22
    cyclopentanone 1431.03
    2-pentanone 705.87
    anisole 383.76
    cyclopentyl methyl ether 636.11
    gamma-butyrolactone 1492.18
    1-methoxy-2-propanol 300.05
    pyridine 901.92
    3-pentanone 624.9
    furfural 890.0
    n-dodecane 6.16
    diethylene glycol 86.2
    diisopropyl ether 108.12
    tert-amyl alcohol 219.58
    acetylacetone 907.84
    n-hexadecane 7.64
    acetophenone 443.28
    methyl propionate 701.78
    isopentyl acetate 381.82
    trichloroethylene 3442.62
    n-nonanol 72.35
    cyclohexanol 307.29
    benzyl alcohol 241.37
    2-ethylhexanol 79.9
    isooctanol 89.01
    dipropyl ether 179.96
    1,2-dichlorobenzene 764.55
    ethyl lactate 173.87
    propylene carbonate 781.66
    n-methylformamide 324.27
    2-pentanol 139.24
    n-pentane 19.56
    1-propoxy-2-propanol 212.26
    1-methoxy-2-propyl acetate 471.67
    2-(2-methoxypropoxy) propanol 200.41
    mesitylene 103.96
    ε-caprolactone 1253.39
    p-cymene 71.59
    epichlorohydrin 2023.54
    1,1,1-trichloroethane 1758.45
    2-aminoethanol 50.84
    morpholine-4-carbaldehyde 748.52
    sulfolane 1727.88
    2,2,4-trimethylpentane 21.98
    2-methyltetrahydrofuran 986.68
    n-hexyl acetate 403.59
    isooctane 10.29
    2-(2-butoxyethoxy)ethanol 283.51
    sec-butyl acetate 394.27
    tert-butyl acetate 574.14
    decalin 33.4
    glycerin 47.32
    diglyme 800.63
    acrylic acid 255.47
    isopropyl myristate 111.11
    n-butyric acid 597.47
    acetyl acetate 547.86
    di(2-ethylhexyl) phthalate 108.39
    ethyl propionate 494.37
    nitromethane 993.17
    1,2-diethoxyethane 480.32
    benzonitrile 306.68
    trioctyl phosphate 72.21
    1-bromopropane 866.28
    gamma-valerolactone 1689.19
    n-decanol 45.51
    triethyl phosphate 176.6
    4-methyl-2-pentanol 82.58
    propionitrile 275.86
    vinylene carbonate 654.81
    1,1,2-trichlorotrifluoroethane 945.33
    DMS 406.74
    cumene 87.85
    2-octanol 71.18
    2-hexanone 465.78
    octyl acetate 151.95
    limonene 120.9
    1,2-dimethoxyethane 577.9
    ethyl orthosilicate 175.84
    tributyl phosphate 103.27
    diacetone alcohol 431.54
    N,N-dimethylaniline 206.53
    acrylonitrile 300.28
    aniline 374.82
    1,3-propanediol 107.37
    bromobenzene 912.47
    dibromomethane 1929.86
    1,1,2,2-tetrachloroethane 2702.96
    2-methyl-cyclohexyl acetate 271.7
    tetrabutyl urea 142.28
    diisobutyl methanol 56.74
    2-phenylethanol 173.9
    styrene 219.46
    dioctyl adipate 205.7
    dimethyl sulfate 557.53
    ethyl butyrate 369.2
    methyl lactate 207.07
    butyl lactate 276.18
    diethyl carbonate 233.97
    propanediol butyl ether 154.41
    triethyl orthoformate 264.65
    p-tert-butyltoluene 65.15
    methyl 4-tert-butylbenzoate 333.02
    morpholine 782.43
    tert-butylamine 96.28
    n-dodecanol 31.43
    dimethoxymethane 547.15
    ethylene carbonate 614.52
    cyrene 245.41
    2-ethoxyethyl acetate 723.57
    2-ethylhexyl acetate 316.39
    1,2,4-trichlorobenzene 930.46
    4-methylpyridine 880.09
    dibutyl ether 174.17
    2,6-dimethyl-4-heptanol 56.74
    DEF 751.3
    dimethyl isosorbide 486.0
    tetrachloroethylene 1580.84
    eugenol 261.67
    triacetin 499.98
    span 80 178.6
    1,4-butanediol 46.75
    1,1-dichloroethane 1600.56
    2-methyl-1-pentanol 160.97
    methyl formate 270.68
    2-methyl-1-butanol 193.31
    n-decane 13.42
    butyronitrile 292.5
    3,7-dimethyl-1-octanol 77.3
    1-chlorooctane 91.35
    1-chlorotetradecane 26.48
    n-nonane 12.04
    undecane 8.44
    tert-butylcyclohexane 23.76
    cyclooctane 20.63
    cyclopentanol 282.17
    tetrahydropyran 903.44
    tert-amyl methyl ether 324.7
    2,5,8-trioxanonane 383.24
    1-hexene 98.04
    2-isopropoxyethanol 233.8
    2,2,2-trifluoroethanol 199.09
    methyl butyrate 650.57

    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