Acetic acid, 2-phenoxy-, 3-methylbutyl ester

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  • Identifiers

    CAS number
    72845-77-3

    Molecular formula
    C13H18O3

    SMILES
    CC(C)CCOC(=O)COC1=CC=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Sweet 61.35%
    Fruity 60.26%
    Herbal 51.71%
    Floral 49.53%
    Balsamic 46.88%
    Honey 42.46%
    Green 42.02%
    Rose 39.66%
    Chocolate 27.42%
    Spicy 26.2%

     

    Flavor
    Sweet 72.54%
    Fruity 60.34%
    Floral 47.21%
    Green 46.72%
    Rose 43.84%
    Balsam 43.25%
    Waxy 37.52%
    Honey 37.28%
    Tropical 36.49%
    Bitter 35.53%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    6.94 (neutral)

    Molecular weight
    222.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    284°C

    Flash point

    • 121.57 ˚C est.

  • Synonyms

    • Isoamyl phenoxyacetate
    • EINECS 276-933-4
    • Acetic acid, 2-phenoxy-, 3-methylbutyl ester
    • RefChem:552175
    • 3-Methylbutyl phenoxyacetate
    • Acetic acid, phenoxy-, 3-methylbutyl ester
    • 72845-77-3
    • isopentyl phenoxy acetate
    • DTXSID8072619
    • LXKVZYGRRQYQRO-UHFFFAOYSA-N
    • NS00037415
    • 72845-77-3

  • Applications

    Acetic acid, 2-phenoxy-, 3-methylbutyl ester (CAS 72845-77-3) is primarily used as a fragrance ingredient in perfumery and as a fragrance additive in cosmetics/personal care products, contributing fruity, sweet notes; it is also used in household products such as detergents and cleaners to impart a pleasant scent; in industrial manufacturing it often serves as an intermediate for the synthesis of other aroma materials; in coatings, inks and adhesives it can act as a fragrance component to provide odor in scented formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1842.99
    methanol 2395.29
    isopropanol 739.95
    water 0.55
    ethyl acetate 2110.75
    n-propanol 1046.33
    acetone 2109.03
    n-butanol 775.11
    acetonitrile 1867.25
    DMF 1524.92
    toluene 452.37
    isobutanol 574.56
    1,4-dioxane 1348.32
    methyl acetate 1454.9
    THF 1637.98
    2-butanone 1455.84
    n-pentanol 426.27
    sec-butanol 653.32
    n-hexane 24.05
    ethylene glycol 233.38
    NMP 1111.62
    cyclohexane 90.07
    DMSO 3158.86
    n-butyl acetate 737.08
    n-octanol 117.99
    chloroform 3625.48
    n-propyl acetate 698.11
    acetic acid 1596.85
    dichloromethane 4548.77
    cyclohexanone 1634.66
    propylene glycol 350.04
    isopropyl acetate 688.03
    DMAc 1133.25
    2-ethoxyethanol 835.79
    isopentanol 524.41
    n-heptane 16.89
    ethyl formate 882.64
    1,2-dichloroethane 3190.08
    n-hexanol 370.82
    2-methoxyethanol 1781.82
    isobutyl acetate 300.91
    tetrachloromethane 205.84
    n-pentyl acetate 263.25
    transcutol 3038.27
    n-heptanol 114.2
    ethylbenzene 193.56
    MIBK 438.81
    2-propoxyethanol 756.62
    tert-butanol 679.36
    MTBE 502.08
    2-butoxyethanol 321.6
    propionic acid 960.96
    o-xylene 236.74
    formic acid 511.12
    diethyl ether 873.21
    m-xylene 236.61
    p-xylene 252.27
    chlorobenzene 891.59
    dimethyl carbonate 394.27
    n-octane 6.6
    formamide 1214.91
    cyclopentanone 1836.57
    2-pentanone 1118.44
    anisole 515.86
    cyclopentyl methyl ether 728.61
    gamma-butyrolactone 2113.88
    1-methoxy-2-propanol 1036.62
    pyridine 1656.77
    3-pentanone 802.48
    furfural 1657.18
    n-dodecane 6.73
    diethylene glycol 643.79
    diisopropyl ether 142.02
    tert-amyl alcohol 543.52
    acetylacetone 1302.01
    n-hexadecane 7.97
    acetophenone 532.51
    methyl propionate 1232.59
    isopentyl acetate 540.41
    trichloroethylene 5273.4
    n-nonanol 104.47
    cyclohexanol 636.29
    benzyl alcohol 458.8
    2-ethylhexanol 200.88
    isooctanol 97.85
    dipropyl ether 242.15
    1,2-dichlorobenzene 727.29
    ethyl lactate 270.82
    propylene carbonate 984.58
    n-methylformamide 1137.47
    2-pentanol 413.53
    n-pentane 25.23
    1-propoxy-2-propanol 493.23
    1-methoxy-2-propyl acetate 651.42
    2-(2-methoxypropoxy) propanol 420.78
    mesitylene 128.61
    ε-caprolactone 1285.24
    p-cymene 106.29
    epichlorohydrin 2902.64
    1,1,1-trichloroethane 1594.26
    2-aminoethanol 559.2
    morpholine-4-carbaldehyde 1082.55
    sulfolane 2011.31
    2,2,4-trimethylpentane 18.04
    2-methyltetrahydrofuran 1272.75
    n-hexyl acetate 370.77
    isooctane 12.77
    2-(2-butoxyethoxy)ethanol 606.24
    sec-butyl acetate 383.27
    tert-butyl acetate 560.27
    decalin 35.31
    glycerin 404.31
    diglyme 1250.28
    acrylic acid 804.69
    isopropyl myristate 128.03
    n-butyric acid 1298.08
    acetyl acetate 931.14
    di(2-ethylhexyl) phthalate 141.05
    ethyl propionate 633.46
    nitromethane 3338.39
    1,2-diethoxyethane 702.84
    benzonitrile 648.29
    trioctyl phosphate 90.89
    1-bromopropane 1117.17
    gamma-valerolactone 1795.28
    n-decanol 73.82
    triethyl phosphate 183.45
    4-methyl-2-pentanol 174.57
    propionitrile 986.46
    vinylene carbonate 912.96
    1,1,2-trichlorotrifluoroethane 1484.12
    DMS 486.47
    cumene 115.56
    2-octanol 72.19
    2-hexanone 537.83
    octyl acetate 163.02
    limonene 168.02
    1,2-dimethoxyethane 1116.87
    ethyl orthosilicate 165.38
    tributyl phosphate 142.8
    diacetone alcohol 638.97
    N,N-dimethylaniline 251.72
    acrylonitrile 1328.94
    aniline 676.31
    1,3-propanediol 810.71
    bromobenzene 956.01
    dibromomethane 2521.41
    1,1,2,2-tetrachloroethane 3737.39
    2-methyl-cyclohexyl acetate 302.06
    tetrabutyl urea 167.52
    diisobutyl methanol 110.39
    2-phenylethanol 384.24
    styrene 284.54
    dioctyl adipate 243.68
    dimethyl sulfate 565.76
    ethyl butyrate 489.35
    methyl lactate 457.47
    butyl lactate 245.3
    diethyl carbonate 339.4
    propanediol butyl ether 344.59
    triethyl orthoformate 264.4
    p-tert-butyltoluene 94.32
    methyl 4-tert-butylbenzoate 304.39
    morpholine 1923.05
    tert-butylamine 337.77
    n-dodecanol 55.82
    dimethoxymethane 1017.32
    ethylene carbonate 770.88
    cyrene 332.3
    2-ethoxyethyl acetate 503.68
    2-ethylhexyl acetate 389.03
    1,2,4-trichlorobenzene 873.93
    4-methylpyridine 1357.51
    dibutyl ether 203.24
    2,6-dimethyl-4-heptanol 110.39
    DEF 1101.88
    dimethyl isosorbide 647.77
    tetrachloroethylene 1925.72
    eugenol 310.58
    triacetin 457.05
    span 80 305.2
    1,4-butanediol 253.09
    1,1-dichloroethane 2295.0
    2-methyl-1-pentanol 359.5
    methyl formate 834.05
    2-methyl-1-butanol 505.56
    n-decane 10.84
    butyronitrile 900.71
    3,7-dimethyl-1-octanol 153.85
    1-chlorooctane 91.84
    1-chlorotetradecane 31.83
    n-nonane 10.0
    undecane 8.17
    tert-butylcyclohexane 25.33
    cyclooctane 19.58
    cyclopentanol 604.15
    tetrahydropyran 1393.51
    tert-amyl methyl ether 351.42
    2,5,8-trioxanonane 821.56
    1-hexene 177.27
    2-isopropoxyethanol 463.58
    2,2,2-trifluoroethanol 399.78
    methyl butyrate 876.45

    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