Isobutyl p-anisate

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  • Identifiers

    CAS number
    27739-28-2

    Molecular formula
    C12H16O3

    SMILES
    CC(C)COC(=O)C1=CC=C(C=C1)OC

  • Odor profile

    Fragrance
    Sweet 87.4%
    Floral 76.44%
    Fruity 67.18%
    Herbal 54.59%
    Balsamic 54.39%
    Green 51.75%
    Anisic 46.59%
    Powdery 43.24%
    Spicy 40.48%
    Vanilla 39.08%

     

    Flavor
    Sweet 59.98%
    Fruity 57.99%
    Balsam 49.0%
    Herbal 42.64%
    Floral 36.52%
    Powdery 33.29%
    Balsamic 29.38%
    Berry 28.4%
    Bitter 28.04%
    Musty 27.91%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    7.08 (neutral)

    Molecular weight
    208.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    290°C

    Flash point

    • 120.73 ˚C est.

  • Synonyms

    • Isobutyl p-anisate
    • 2-methylpropyl 4-methoxybenzoate
    • 27739-28-2
    • CL196T405F
    • NSC-67898
    • Benzoic acid, 4-methoxy-, 2-methylpropyl ester
    • Isobutyl 4-methoxybenzoate
    • iso-Butyl anisate
    • EINECS 248-632-8
    • p-Methoxybenzoic acid isobutyl ester
    • 4-Methoxybenzoic acid, 2-methylpropyl ester
    • ANISIC ACID, ISOBUTYL
    • Isobutyl 4-methoxybenzoate #
    • UNII-CL196T405F
    • SCHEMBL1985352
    • ISOBUTYL P-METHOXYBENZOATE
    • DTXSID40950434
    • NSC67898
    • NSC 67898
    • P-ANISIC ACID, ISOBUTYL ESTER
    • NS00050905
    • PARA-METHOXYBENZOIC ACID ISOBUTYL ESTER
    • Q63408717

  • Applications

    Isobutyl p-anisate (CAS 27739-28-2) is an ester mainly used in perfumery as an odorant and fixative, helping to extend fragrance persistence in perfumes and personal care formulations. It is also employed in cosmetics and personal care products as a fragrance ingredient. In household and cleaning products, it contributes a pleasant aroma in air fresheners, detergents, and cleaning agents. Additionally, it may be used as an intermediate in industrial fragrance synthesis, supporting the development of other aroma compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 926.29
    methanol 1026.42
    isopropanol 537.23
    water 0.44
    ethyl acetate 1180.78
    n-propanol 604.32
    acetone 1382.68
    n-butanol 634.13
    acetonitrile 1299.99
    DMF 1363.95
    toluene 531.43
    isobutanol 451.05
    1,4-dioxane 1184.82
    methyl acetate 920.13
    THF 1143.0
    2-butanone 965.01
    n-pentanol 483.65
    sec-butanol 541.9
    n-hexane 47.95
    ethylene glycol 140.04
    NMP 850.38
    cyclohexane 85.38
    DMSO 1252.53
    n-butyl acetate 760.16
    n-octanol 165.78
    chloroform 2903.85
    n-propyl acetate 641.1
    acetic acid 1457.34
    dichloromethane 2778.34
    cyclohexanone 1096.18
    propylene glycol 214.24
    isopropyl acetate 549.78
    DMAc 1087.91
    2-ethoxyethanol 773.81
    isopentanol 590.04
    n-heptane 17.65
    ethyl formate 650.85
    1,2-dichloroethane 1818.31
    n-hexanol 398.1
    2-methoxyethanol 1117.85
    isobutyl acetate 350.65
    tetrachloromethane 253.33
    n-pentyl acetate 297.85
    transcutol 2549.32
    n-heptanol 156.03
    ethylbenzene 265.35
    MIBK 476.38
    2-propoxyethanol 678.16
    tert-butanol 802.14
    MTBE 789.38
    2-butoxyethanol 356.21
    propionic acid 591.35
    o-xylene 282.87
    formic acid 438.29
    diethyl ether 907.12
    m-xylene 304.71
    p-xylene 329.11
    chlorobenzene 779.3
    dimethyl carbonate 333.57
    n-octane 8.83
    formamide 818.43
    cyclopentanone 1053.61
    2-pentanone 878.39
    anisole 609.37
    cyclopentyl methyl ether 595.7
    gamma-butyrolactone 1158.9
    1-methoxy-2-propanol 767.69
    pyridine 1242.73
    3-pentanone 581.04
    furfural 1209.19
    n-dodecane 8.22
    diethylene glycol 506.64
    diisopropyl ether 198.91
    tert-amyl alcohol 705.71
    acetylacetone 908.87
    n-hexadecane 9.93
    acetophenone 563.58
    methyl propionate 709.18
    isopentyl acetate 593.12
    trichloroethylene 3588.68
    n-nonanol 142.64
    cyclohexanol 536.31
    benzyl alcohol 517.13
    2-ethylhexanol 236.46
    isooctanol 134.16
    dipropyl ether 234.01
    1,2-dichlorobenzene 669.16
    ethyl lactate 247.57
    propylene carbonate 747.06
    n-methylformamide 759.23
    2-pentanol 464.17
    n-pentane 38.28
    1-propoxy-2-propanol 461.73
    1-methoxy-2-propyl acetate 567.27
    2-(2-methoxypropoxy) propanol 377.28
    mesitylene 162.79
    ε-caprolactone 898.78
    p-cymene 122.96
    epichlorohydrin 1687.62
    1,1,1-trichloroethane 1380.52
    2-aminoethanol 332.72
    morpholine-4-carbaldehyde 1060.87
    sulfolane 1072.5
    2,2,4-trimethylpentane 35.24
    2-methyltetrahydrofuran 958.31
    n-hexyl acetate 431.96
    isooctane 24.07
    2-(2-butoxyethoxy)ethanol 566.32
    sec-butyl acetate 411.54
    tert-butyl acetate 573.26
    decalin 47.44
    glycerin 293.0
    diglyme 1100.14
    acrylic acid 599.15
    isopropyl myristate 133.1
    n-butyric acid 919.98
    acetyl acetate 706.78
    di(2-ethylhexyl) phthalate 142.72
    ethyl propionate 472.69
    nitromethane 2242.32
    1,2-diethoxyethane 680.43
    benzonitrile 673.39
    trioctyl phosphate 96.92
    1-bromopropane 779.68
    gamma-valerolactone 1263.07
    n-decanol 96.13
    triethyl phosphate 174.87
    4-methyl-2-pentanol 245.63
    propionitrile 721.45
    vinylene carbonate 761.12
    1,1,2-trichlorotrifluoroethane 1213.64
    DMS 401.09
    cumene 157.74
    2-octanol 110.2
    2-hexanone 605.6
    octyl acetate 175.01
    limonene 177.97
    1,2-dimethoxyethane 1117.71
    ethyl orthosilicate 169.81
    tributyl phosphate 145.22
    diacetone alcohol 627.32
    N,N-dimethylaniline 328.8
    acrylonitrile 945.53
    aniline 642.12
    1,3-propanediol 539.57
    bromobenzene 841.29
    dibromomethane 1743.06
    1,1,2,2-tetrachloroethane 2655.45
    2-methyl-cyclohexyl acetate 284.96
    tetrabutyl urea 167.91
    diisobutyl methanol 129.98
    2-phenylethanol 407.31
    styrene 377.88
    dioctyl adipate 220.11
    dimethyl sulfate 439.72
    ethyl butyrate 427.07
    methyl lactate 304.49
    butyl lactate 247.23
    diethyl carbonate 313.58
    propanediol butyl ether 365.55
    triethyl orthoformate 262.53
    p-tert-butyltoluene 117.37
    methyl 4-tert-butylbenzoate 294.5
    morpholine 1383.21
    tert-butylamine 458.38
    n-dodecanol 68.95
    dimethoxymethane 810.45
    ethylene carbonate 593.99
    cyrene 329.71
    2-ethoxyethyl acetate 480.2
    2-ethylhexyl acetate 449.28
    1,2,4-trichlorobenzene 761.22
    4-methylpyridine 1283.42
    dibutyl ether 237.21
    2,6-dimethyl-4-heptanol 129.98
    DEF 915.91
    dimethyl isosorbide 522.01
    tetrachloroethylene 1457.88
    eugenol 319.12
    triacetin 421.37
    span 80 283.93
    1,4-butanediol 220.97
    1,1-dichloroethane 1676.87
    2-methyl-1-pentanol 490.3
    methyl formate 639.59
    2-methyl-1-butanol 532.46
    n-decane 14.63
    butyronitrile 822.9
    3,7-dimethyl-1-octanol 187.83
    1-chlorooctane 113.46
    1-chlorotetradecane 37.85
    n-nonane 13.41
    undecane 10.47
    tert-butylcyclohexane 43.5
    cyclooctane 22.52
    cyclopentanol 394.48
    tetrahydropyran 1097.82
    tert-amyl methyl ether 525.93
    2,5,8-trioxanonane 651.64
    1-hexene 261.45
    2-isopropoxyethanol 536.37
    2,2,2-trifluoroethanol 390.05
    methyl butyrate 681.48

    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