2-Methylbutyl 3-phenylpropanoate

Overview IFRA Botanical Request a quote

  • Identifiers

    Molecular formula
    C14H20O2

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

  • Odor profile

    Fruity 90.78%
    Sweet 78.56%
    Floral 73.49%
    Balsamic 57.67%
    Rose 53.38%
    Honey 48.07%
    Apricot 46.06%
    Pineapple 39.51%
    Apple 39.31%
    Tropical 38.62%

    Scent© AI

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    7.64 (neutral)

    Molecular weight
    220.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    278°C

    Flash point est.
    128.41 ˚C

  • Synonyms

    • 2-Methylbutyl 3-phenylpropanoate
    • SCHEMBL19024791
    • VZQROVHKJNZZDN-UHFFFAOYSA-N
    • 2-Methylbutyl-3-phenyl-propionate
    • 3-Phenylpropionic acid, 2-methylbutyl ester

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2010.27
    methanol 2123.23
    isopropanol 972.57
    water 0.27
    ethyl acetate 2440.7
    n-propanol 1151.12
    acetone 1564.53
    n-butanol 894.71
    acetonitrile 2052.89
    DMF 1056.54
    toluene 541.42
    isobutanol 638.88
    1,4-dioxane 2003.23
    methyl acetate 1644.19
    THF 1340.56
    2-butanone 1533.18
    n-pentanol 645.17
    sec-butanol 754.58
    n-hexane 40.79
    ethylene glycol 109.09
    NMP 514.94
    cyclohexane 67.26
    DMSO 1214.46
    n-butyl acetate 1263.81
    n-octanol 179.43
    chloroform 3533.28
    n-propyl acetate 1145.48
    acetic acid 885.14
    dichloromethane 4108.79
    cyclohexanone 1343.34
    propylene glycol 215.84
    isopropyl acetate 1034.73
    DMAc 1253.92
    2-ethoxyethanol 1015.8
    isopentanol 706.96
    n-heptane 21.67
    ethyl formate 923.0
    1,2-dichloroethane 2422.44
    n-hexanol 570.2
    2-methoxyethanol 1355.9
    isobutyl acetate 610.18
    tetrachloromethane 214.41
    n-pentyl acetate 439.06
    transcutol 3247.54
    n-heptanol 191.71
    ethylbenzene 320.2
    MIBK 599.25
    2-propoxyethanol 1027.17
    tert-butanol 822.88
    MTBE 1042.21
    2-butoxyethanol 439.1
    propionic acid 704.24
    o-xylene 293.26
    formic acid 220.07
    diethyl ether 1464.89
    m-xylene 306.29
    p-xylene 381.48
    chlorobenzene 832.3
    dimethyl carbonate 317.7
    n-octane 12.11
    formamide 507.21
    cyclopentanone 1102.02
    2-pentanone 1135.76
    anisole 744.65
    cyclopentyl methyl ether 567.99
    gamma-butyrolactone 1214.27
    1-methoxy-2-propanol 904.19
    pyridine 1684.8
    3-pentanone 757.81
    furfural 1112.39
    n-dodecane 13.46
    diethylene glycol 530.51
    diisopropyl ether 237.37
    tert-amyl alcohol 681.23
    acetylacetone 1137.05
    n-hexadecane 15.55
    acetophenone 657.76
    methyl propionate 1050.87
    isopentyl acetate 995.45
    trichloroethylene 3858.9
    n-nonanol 162.99
    cyclohexanol 462.74
    benzyl alcohol 519.99
    2-ethylhexanol 329.92
    isooctanol 172.38
    dipropyl ether 401.24
    1,2-dichlorobenzene 736.35
    ethyl lactate 290.16
    propylene carbonate 788.32
    n-methylformamide 669.06
    2-pentanol 506.22
    n-pentane 26.84
    1-propoxy-2-propanol 678.94
    1-methoxy-2-propyl acetate 869.95
    2-(2-methoxypropoxy) propanol 491.87
    mesitylene 164.67
    ε-caprolactone 1146.82
    p-cymene 147.98
    epichlorohydrin 2123.12
    1,1,1-trichloroethane 1468.69
    2-aminoethanol 387.12
    morpholine-4-carbaldehyde 914.3
    sulfolane 881.53
    2,2,4-trimethylpentane 26.13
    2-methyltetrahydrofuran 1064.34
    n-hexyl acetate 535.03
    isooctane 21.41
    2-(2-butoxyethoxy)ethanol 693.47
    sec-butyl acetate 735.52
    tert-butyl acetate 766.52
    decalin 50.39
    glycerin 216.19
    diglyme 1417.26
    acrylic acid 465.35
    isopropyl myristate 196.41
    n-butyric acid 1236.22
    acetyl acetate 945.89
    di(2-ethylhexyl) phthalate 181.02
    ethyl propionate 848.2
    nitromethane 1806.69
    1,2-diethoxyethane 1298.84
    benzonitrile 755.25
    trioctyl phosphate 111.75
    1-bromopropane 1141.85
    gamma-valerolactone 1473.03
    n-decanol 121.72
    triethyl phosphate 232.59
    4-methyl-2-pentanol 276.19
    propionitrile 1144.82
    vinylene carbonate 769.86
    1,1,2-trichlorotrifluoroethane 851.09
    DMS 532.99
    cumene 187.76
    2-octanol 129.91
    2-hexanone 862.57
    octyl acetate 236.67
    limonene 208.27
    1,2-dimethoxyethane 1605.79
    ethyl orthosilicate 222.03
    tributyl phosphate 169.07
    diacetone alcohol 637.71
    N,N-dimethylaniline 371.18
    acrylonitrile 1228.66
    aniline 554.06
    1,3-propanediol 598.42
    bromobenzene 928.54
    dibromomethane 2284.29
    1,1,2,2-tetrachloroethane 2779.33
    2-methyl-cyclohexyl acetate 413.98
    tetrabutyl urea 205.25
    diisobutyl methanol 169.75
    2-phenylethanol 474.33
    styrene 464.88
    dioctyl adipate 301.47
    dimethyl sulfate 370.34
    ethyl butyrate 797.44
    methyl lactate 293.37
    butyl lactate 307.42
    diethyl carbonate 503.53
    propanediol butyl ether 349.76
    triethyl orthoformate 404.9
    p-tert-butyltoluene 135.17
    methyl 4-tert-butylbenzoate 368.7
    morpholine 2329.58
    tert-butylamine 461.72
    n-dodecanol 92.07
    dimethoxymethane 952.37
    ethylene carbonate 696.42
    cyrene 325.36
    2-ethoxyethyl acetate 754.72
    2-ethylhexyl acetate 676.87
    1,2,4-trichlorobenzene 756.62
    4-methylpyridine 1467.46
    dibutyl ether 360.72
    2,6-dimethyl-4-heptanol 169.75
    DEF 1091.4
    dimethyl isosorbide 673.01
    tetrachloroethylene 1445.18
    eugenol 397.88
    triacetin 515.51
    span 80 345.89
    1,4-butanediol 255.31
    1,1-dichloroethane 2089.86
    2-methyl-1-pentanol 571.84
    methyl formate 458.72
    2-methyl-1-butanol 634.28
    n-decane 21.46
    butyronitrile 1223.09
    3,7-dimethyl-1-octanol 236.37
    1-chlorooctane 141.77
    1-chlorotetradecane 54.11
    n-nonane 18.95
    undecane 16.31
    tert-butylcyclohexane 46.63
    cyclooctane 17.38
    cyclopentanol 361.95
    tetrahydropyran 1692.25
    tert-amyl methyl ether 566.75
    2,5,8-trioxanonane 875.71
    1-hexene 356.34
    2-isopropoxyethanol 668.97
    2,2,2-trifluoroethanol 202.36
    methyl butyrate 1232.59

    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) 0.4%