Isopentyl p-anisate

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  • Identifiers

    CAS number
    27739-29-3

    Molecular formula
    C13H18O3

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

    Safety labels

  • Odor profile

    Fragrance
    Sweet 78.67%
    Floral 67.91%
    Herbal 65.96%
    Fruity 62.44%
    Balsamic 61.89%
    Green 48.33%
    Spicy 39.74%
    Anisic 37.55%
    Woody 35.77%
    Powdery 30.89%

     

    Flavor
    Fruity 51.51%
    Balsam 50.29%
    Sweet 48.68%
    Herbal 47.21%
    Floral 45.16%
    Green 37.47%
    Bitter 35.45%
    Woody 32.47%
    Musty 29.7%
    Balsamic 29.24%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    7.42 (neutral)

    Molecular weight
    222.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    308°C

    Flash point

    • 127.53 ˚C est.

  • Synonyms

    • Isopentyl p-anisate
    • 3-methylbutyl 4-methoxybenzoate
    • Isoamyl p-anisate
    • p-Anisic acid, isopentyl ester
    • 27739-29-3
    • 6TV0K78U1O
    • 4-Methoxybenzoic acid, 3-methylbutyl ester
    • EINECS 248-633-3
    • i-amyl-p-methoxybenzoate
    • UNII-6TV0K78U1O
    • Isopentyl 4-methoxybenzoate #
    • SCHEMBL1989678
    • DTXSID00950435
    • CHEBI:196028
    • ISOPENTYL ALCOHOL, P-ANISATE
    • AKOS017171397
    • NS00050906
    • Benzoic acid, 4-methoxy-, 3-methylbutyl ester
    • 27739-29-3

  • Applications

    Isopentyl p-anisate is primarily used as an aroma chemical in perfumery, contributing fruity and lightly floral notes in fragrance formulations. It is also used in cosmetics and personal care products as a fragrance ingredient in items such as moisturizers, soaps, and deodorants. In household products, it can be employed in air fresheners, cleaners, and fabric care products to impart a sweet, fruity scent. It may be used as an intermediate in the synthesis of other anisate-based aroma compounds. Where permitted by regulation, it can be evaluated for flavor applications as a potential aroma additive in foods and beverages. In some industrial formulations, it is used as a fragrance component in coatings or inks to impart specific odor characteristics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1043.89
    methanol 1201.91
    isopropanol 545.47
    water 0.17
    ethyl acetate 2035.07
    n-propanol 772.05
    acetone 2417.54
    n-butanol 681.08
    acetonitrile 2018.94
    DMF 1921.03
    toluene 573.98
    isobutanol 480.93
    1,4-dioxane 1513.83
    methyl acetate 1447.77
    THF 1803.74
    2-butanone 1635.55
    n-pentanol 434.91
    sec-butanol 625.64
    n-hexane 39.88
    ethylene glycol 120.08
    NMP 1479.38
    cyclohexane 86.12
    DMSO 2419.5
    n-butyl acetate 744.36
    n-octanol 109.61
    chloroform 4315.06
    n-propyl acetate 759.23
    acetic acid 1543.69
    dichloromethane 4410.29
    cyclohexanone 1803.14
    propylene glycol 234.82
    isopropyl acetate 822.44
    DMAc 1480.29
    2-ethoxyethanol 846.19
    isopentanol 537.95
    n-heptane 12.58
    ethyl formate 712.26
    1,2-dichloroethane 3416.03
    n-hexanol 323.52
    2-methoxyethanol 1444.0
    isobutyl acetate 386.21
    tetrachloromethane 272.82
    n-pentyl acetate 303.99
    transcutol 3803.5
    n-heptanol 110.95
    ethylbenzene 232.4
    MIBK 634.37
    2-propoxyethanol 681.21
    tert-butanol 765.13
    MTBE 882.25
    2-butoxyethanol 312.87
    propionic acid 814.53
    o-xylene 290.71
    formic acid 451.17
    diethyl ether 1427.12
    m-xylene 320.54
    p-xylene 306.06
    chlorobenzene 1119.19
    dimethyl carbonate 472.05
    n-octane 5.6
    formamide 1201.4
    cyclopentanone 1992.94
    2-pentanone 1443.95
    anisole 636.14
    cyclopentyl methyl ether 988.34
    gamma-butyrolactone 2208.82
    1-methoxy-2-propanol 1003.11
    pyridine 1797.96
    3-pentanone 1016.51
    furfural 1618.9
    n-dodecane 5.33
    diethylene glycol 546.56
    diisopropyl ether 247.88
    tert-amyl alcohol 682.67
    acetylacetone 1446.66
    n-hexadecane 6.69
    acetophenone 625.78
    methyl propionate 1279.38
    isopentyl acetate 616.35
    trichloroethylene 5868.15
    n-nonanol 102.63
    cyclohexanol 655.6
    benzyl alcohol 502.79
    2-ethylhexanol 186.04
    isooctanol 104.41
    dipropyl ether 229.32
    1,2-dichlorobenzene 882.41
    ethyl lactate 285.74
    propylene carbonate 1033.19
    n-methylformamide 1119.87
    2-pentanol 456.84
    n-pentane 32.66
    1-propoxy-2-propanol 447.56
    1-methoxy-2-propyl acetate 753.24
    2-(2-methoxypropoxy) propanol 461.11
    mesitylene 176.39
    ε-caprolactone 1489.2
    p-cymene 109.77
    epichlorohydrin 3092.68
    1,1,1-trichloroethane 2061.77
    2-aminoethanol 362.81
    morpholine-4-carbaldehyde 1513.07
    sulfolane 2128.52
    2,2,4-trimethylpentane 29.09
    2-methyltetrahydrofuran 1544.85
    n-hexyl acetate 436.64
    isooctane 22.13
    2-(2-butoxyethoxy)ethanol 665.8
    sec-butyl acetate 490.12
    tert-butyl acetate 830.39
    decalin 45.39
    glycerin 345.22
    diglyme 1307.27
    acrylic acid 767.99
    isopropyl myristate 150.46
    n-butyric acid 1142.98
    acetyl acetate 1019.4
    di(2-ethylhexyl) phthalate 149.34
    ethyl propionate 638.73
    nitromethane 3668.94
    1,2-diethoxyethane 873.27
    benzonitrile 709.21
    trioctyl phosphate 97.98
    1-bromopropane 1234.19
    gamma-valerolactone 2110.3
    n-decanol 71.88
    triethyl phosphate 202.67
    4-methyl-2-pentanol 224.74
    propionitrile 946.34
    vinylene carbonate 959.94
    1,1,2-trichlorotrifluoroethane 1729.89
    DMS 565.44
    cumene 136.42
    2-octanol 80.36
    2-hexanone 702.88
    octyl acetate 191.93
    limonene 171.62
    1,2-dimethoxyethane 1214.72
    ethyl orthosilicate 190.27
    tributyl phosphate 162.34
    diacetone alcohol 870.65
    N,N-dimethylaniline 330.48
    acrylonitrile 1285.2
    aniline 832.75
    1,3-propanediol 600.3
    bromobenzene 1217.86
    dibromomethane 2595.04
    1,1,2,2-tetrachloroethane 4360.41
    2-methyl-cyclohexyl acetate 340.51
    tetrabutyl urea 182.27
    diisobutyl methanol 111.66
    2-phenylethanol 373.23
    styrene 343.1
    dioctyl adipate 264.43
    dimethyl sulfate 756.31
    ethyl butyrate 452.7
    methyl lactate 431.43
    butyl lactate 265.69
    diethyl carbonate 343.2
    propanediol butyl ether 347.84
    triethyl orthoformate 288.53
    p-tert-butyltoluene 103.11
    methyl 4-tert-butylbenzoate 345.55
    morpholine 2144.03
    tert-butylamine 432.62
    n-dodecanol 51.94
    dimethoxymethane 1153.89
    ethylene carbonate 794.25
    cyrene 410.22
    2-ethoxyethyl acetate 605.22
    2-ethylhexyl acetate 472.62
    1,2,4-trichlorobenzene 1067.81
    4-methylpyridine 1655.01
    dibutyl ether 220.32
    2,6-dimethyl-4-heptanol 111.66
    DEF 1413.37
    dimethyl isosorbide 723.22
    tetrachloroethylene 2159.44
    eugenol 322.88
    triacetin 518.72
    span 80 338.17
    1,4-butanediol 200.23
    1,1-dichloroethane 2692.9
    2-methyl-1-pentanol 433.35
    methyl formate 771.83
    2-methyl-1-butanol 545.11
    n-decane 9.46
    butyronitrile 890.77
    3,7-dimethyl-1-octanol 159.29
    1-chlorooctane 90.51
    1-chlorotetradecane 31.77
    n-nonane 8.38
    undecane 6.77
    tert-butylcyclohexane 36.78
    cyclooctane 21.42
    cyclopentanol 580.58
    tetrahydropyran 1625.85
    tert-amyl methyl ether 599.94
    2,5,8-trioxanonane 803.6
    1-hexene 237.34
    2-isopropoxyethanol 549.1
    2,2,2-trifluoroethanol 432.14
    methyl butyrate 860.28

    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