Benzenepropanoic acid, 2-butyl ester

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  • Identifiers

    CAS number
    51869-23-9

    Molecular formula
    C13H18O2

    SMILES
    CCC(C)OC(=O)CCC1=CC=CC=C1

  • Odor profile

    Fragrance
    Fruity 83.01%
    Floral 73.76%
    Sweet 72.11%
    Rose 54.09%
    Balsamic 53.15%
    Honey 52.09%
    Apricot 37.26%
    Spicy 36.27%
    Plum 34.33%
    Herbal 32.81%

     

    Flavor
    Sweet 65.49%
    Floral 63.9%
    Green 56.55%
    Rose 55.44%
    Fruity 53.04%
    Honey 43.75%
    Balsam 42.41%
    Tropical 38.48%
    Fresh 36.19%
    Waxy 35.18%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.87 (neutral)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    263°C

    Flash point

    • 124.98 ˚C est.

  • Synonyms

    • Sec-butyl 3-phenylpropanoate #
    • Benzenepropanoic acid, 2-butyl ester

  • Applications

    Benzenepropanoic acid, 2-butyl ester (CAS 51869-23-9) is primarily used as a fragrance ingredient and odorant in perfumery, often functioning as a fixative to help extend scent longevity. In cosmetics and personal care, it is used as a fragrance component in products such as lotions, creams, and hair care formulations. In household products and cleaners, it appears as a fragrance additive in items like air fresheners and detergents to deliver pleasant aromas. In the fragrance and flavor industry, it may be evaluated for use as an aroma compound in foods and beverages, subject to regulatory and formulation considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 845.01
    methanol 1075.29
    isopropanol 446.0
    water 0.43
    ethyl acetate 894.8
    n-propanol 544.07
    acetone 1191.43
    n-butanol 504.03
    acetonitrile 1016.8
    DMF 1394.41
    toluene 292.97
    isobutanol 352.67
    1,4-dioxane 1317.44
    methyl acetate 751.72
    THF 1103.47
    2-butanone 797.18
    n-pentanol 409.9
    sec-butanol 367.27
    n-hexane 58.06
    ethylene glycol 111.41
    NMP 831.32
    cyclohexane 54.3
    DMSO 1562.63
    n-butyl acetate 696.72
    n-octanol 138.49
    chloroform 2647.81
    n-propyl acetate 526.79
    acetic acid 651.07
    dichloromethane 2671.52
    cyclohexanone 964.08
    propylene glycol 165.63
    isopropyl acetate 525.5
    DMAc 1269.51
    2-ethoxyethanol 628.01
    isopentanol 453.26
    n-heptane 21.24
    ethyl formate 415.39
    1,2-dichloroethane 1736.11
    n-hexanol 385.09
    2-methoxyethanol 800.33
    isobutyl acetate 357.52
    tetrachloromethane 182.47
    n-pentyl acetate 283.08
    transcutol 2480.7
    n-heptanol 126.47
    ethylbenzene 205.27
    MIBK 399.0
    2-propoxyethanol 653.29
    tert-butanol 532.28
    MTBE 640.51
    2-butoxyethanol 299.41
    propionic acid 451.37
    o-xylene 183.45
    formic acid 192.58
    diethyl ether 833.9
    m-xylene 194.57
    p-xylene 253.12
    chlorobenzene 591.55
    dimethyl carbonate 275.35
    n-octane 11.73
    formamide 347.97
    cyclopentanone 962.42
    2-pentanone 671.84
    anisole 531.25
    cyclopentyl methyl ether 507.45
    gamma-butyrolactone 980.1
    1-methoxy-2-propanol 564.43
    pyridine 925.96
    3-pentanone 516.37
    furfural 863.67
    n-dodecane 13.12
    diethylene glycol 453.99
    diisopropyl ether 170.7
    tert-amyl alcohol 430.3
    acetylacetone 802.47
    n-hexadecane 15.17
    acetophenone 440.45
    methyl propionate 578.83
    isopentyl acetate 587.76
    trichloroethylene 2486.58
    n-nonanol 127.8
    cyclohexanol 333.85
    benzyl alcohol 355.86
    2-ethylhexanol 227.84
    isooctanol 115.47
    dipropyl ether 278.7
    1,2-dichlorobenzene 576.64
    ethyl lactate 196.67
    propylene carbonate 584.13
    n-methylformamide 497.21
    2-pentanol 286.56
    n-pentane 28.92
    1-propoxy-2-propanol 438.77
    1-methoxy-2-propyl acetate 537.9
    2-(2-methoxypropoxy) propanol 394.93
    mesitylene 123.62
    ε-caprolactone 758.79
    p-cymene 103.03
    epichlorohydrin 1479.83
    1,1,1-trichloroethane 1012.92
    2-aminoethanol 273.93
    morpholine-4-carbaldehyde 919.87
    sulfolane 1075.0
    2,2,4-trimethylpentane 26.34
    2-methyltetrahydrofuran 777.03
    n-hexyl acetate 405.27
    isooctane 21.21
    2-(2-butoxyethoxy)ethanol 524.45
    sec-butyl acetate 368.96
    tert-butyl acetate 510.37
    decalin 53.68
    glycerin 221.25
    diglyme 959.93
    acrylic acid 360.35
    isopropyl myristate 152.02
    n-butyric acid 631.85
    acetyl acetate 526.28
    di(2-ethylhexyl) phthalate 154.81
    ethyl propionate 429.93
    nitromethane 1241.37
    1,2-diethoxyethane 801.13
    benzonitrile 484.55
    trioctyl phosphate 97.34
    1-bromopropane 788.57
    gamma-valerolactone 1143.64
    n-decanol 97.56
    triethyl phosphate 177.5
    4-methyl-2-pentanol 182.92
    propionitrile 603.76
    vinylene carbonate 554.57
    1,1,2-trichlorotrifluoroethane 748.99
    DMS 419.92
    cumene 136.34
    2-octanol 92.1
    2-hexanone 515.37
    octyl acetate 186.42
    limonene 154.69
    1,2-dimethoxyethane 1082.05
    ethyl orthosilicate 173.04
    tributyl phosphate 156.73
    diacetone alcohol 441.19
    N,N-dimethylaniline 301.35
    acrylonitrile 707.07
    aniline 393.87
    1,3-propanediol 388.41
    bromobenzene 687.61
    dibromomethane 1652.74
    1,1,2,2-tetrachloroethane 2164.39
    2-methyl-cyclohexyl acetate 296.66
    tetrabutyl urea 189.35
    diisobutyl methanol 119.32
    2-phenylethanol 334.4
    styrene 300.27
    dioctyl adipate 236.98
    dimethyl sulfate 413.99
    ethyl butyrate 399.74
    methyl lactate 223.02
    butyl lactate 227.11
    diethyl carbonate 292.49
    propanediol butyl ether 284.39
    triethyl orthoformate 262.6
    p-tert-butyltoluene 99.44
    methyl 4-tert-butylbenzoate 296.73
    morpholine 1352.38
    tert-butylamine 327.5
    n-dodecanol 75.96
    dimethoxymethane 738.67
    ethylene carbonate 498.76
    cyrene 297.65
    2-ethoxyethyl acetate 473.36
    2-ethylhexyl acetate 436.12
    1,2,4-trichlorobenzene 622.65
    4-methylpyridine 867.92
    dibutyl ether 279.67
    2,6-dimethyl-4-heptanol 119.32
    DEF 761.94
    dimethyl isosorbide 574.2
    tetrachloroethylene 1126.94
    eugenol 308.58
    triacetin 413.7
    span 80 291.84
    1,4-butanediol 182.6
    1,1-dichloroethane 1349.08
    2-methyl-1-pentanol 393.31
    methyl formate 373.13
    2-methyl-1-butanol 399.3
    n-decane 20.15
    butyronitrile 618.68
    3,7-dimethyl-1-octanol 171.08
    1-chlorooctane 118.52
    1-chlorotetradecane 49.51
    n-nonane 18.3
    undecane 15.65
    tert-butylcyclohexane 49.57
    cyclooctane 15.81
    cyclopentanol 303.02
    tetrahydropyran 969.83
    tert-amyl methyl ether 405.94
    2,5,8-trioxanonane 666.4
    1-hexene 319.35
    2-isopropoxyethanol 441.62
    2,2,2-trifluoroethanol 189.5
    methyl butyrate 601.7

    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

Botanical

Name CAS Botanical Proportion
Vassoura (Brazil) 3 Baccharis dracunculifolia DC., fam. Asteraceae (Compositae) 0.05%