5-Methyl-2-(propan-2-yl)phenyl propanoate

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  • Identifiers

    CAS number
    5451-69-4

    Molecular formula
    C13H18O2

    SMILES
    CCC(=O)OC1=C(C=CC(=C1)C)C(C)C

  • Odor profile

    Fragrance
    Herbal 63.93%
    Fruity 56.56%
    Spicy 53.64%
    Woody 41.99%
    Phenolic 41.7%
    Animal 39.67%
    Dry 32.06%
    Balsamic 30.97%
    Sweet 30.82%
    Medicinal 30.22%

     

    Flavor
    Woody 58.18%
    Herbal 53.59%
    Spicy 34.5%
    Spice 34.08%
    Floral 30.08%
    Camphor 30.02%
    Warm 25.89%
    Phenolic 25.8%
    Sweet 24.01%
    Animal 23.87%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.78 (weak base)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    247°C

    Flash point

    • 112.92 ˚C est.

  • Synonyms

    • 5451-69-4
    • 5-methyl-2-(propan-2-yl)phenyl propanoate
    • thymyl propionate
    • NSC21850
    • SCHEMBL249686
    • DTXSID90969718
    • NSC-21850
    • Phenol, 5-methyl-2-(1-methylethyl)-, propanoate

  • Applications

    5-Methyl-2-(propan-2-yl)phenyl propanoate is typically used in fragrance applications as an odorant and potential fixative; in cosmetics and personal care it may function as a fragrance component; in household products it can serve as a scent ingredient for cleaners and air fresheners; in coatings and inks it may be employed as a fragrance additive to impart aroma; in industrial manufacturing it can act as an intermediate or solvent in specialty formulations, with use governed by regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2280.13
    methanol 2135.04
    isopropanol 1884.33
    water 0.87
    ethyl acetate 1711.12
    n-propanol 1807.14
    acetone 2812.48
    n-butanol 1824.8
    acetonitrile 2053.35
    DMF 3515.17
    toluene 1235.35
    isobutanol 1455.85
    1,4-dioxane 3174.59
    methyl acetate 1543.74
    THF 3941.28
    2-butanone 2192.23
    n-pentanol 1141.61
    sec-butanol 1699.31
    n-hexane 316.31
    ethylene glycol 146.95
    NMP 2621.19
    cyclohexane 624.94
    DMSO 1561.17
    n-butyl acetate 1606.43
    n-octanol 560.85
    chloroform 5748.05
    n-propyl acetate 1006.53
    acetic acid 1390.74
    dichloromethane 4940.65
    cyclohexanone 3488.19
    propylene glycol 315.66
    isopropyl acetate 973.83
    DMAc 2039.38
    2-ethoxyethanol 818.94
    isopentanol 1362.2
    n-heptane 138.24
    ethyl formate 1197.95
    1,2-dichloroethane 3083.14
    n-hexanol 1373.87
    2-methoxyethanol 1485.26
    isobutyl acetate 641.98
    tetrachloromethane 645.15
    n-pentyl acetate 795.2
    transcutol 1831.75
    n-heptanol 517.02
    ethylbenzene 641.5
    MIBK 851.62
    2-propoxyethanol 1332.72
    tert-butanol 1567.63
    MTBE 1500.92
    2-butoxyethanol 662.45
    propionic acid 1022.74
    o-xylene 579.01
    formic acid 284.69
    diethyl ether 1804.65
    m-xylene 670.05
    p-xylene 862.91
    chlorobenzene 1682.75
    dimethyl carbonate 532.95
    n-octane 68.04
    formamide 545.08
    cyclopentanone 3095.71
    2-pentanone 1790.71
    anisole 990.18
    cyclopentyl methyl ether 1613.98
    gamma-butyrolactone 2998.9
    1-methoxy-2-propanol 1055.04
    pyridine 3120.22
    3-pentanone 1236.36
    furfural 2013.5
    n-dodecane 59.11
    diethylene glycol 628.17
    diisopropyl ether 445.6
    tert-amyl alcohol 1364.2
    acetylacetone 1458.41
    n-hexadecane 69.15
    acetophenone 895.37
    methyl propionate 1223.46
    isopentyl acetate 1236.4
    trichloroethylene 5496.8
    n-nonanol 476.36
    cyclohexanol 1794.36
    benzyl alcohol 837.12
    2-ethylhexanol 686.02
    isooctanol 382.49
    dipropyl ether 730.36
    1,2-dichlorobenzene 1211.96
    ethyl lactate 326.33
    propylene carbonate 1703.54
    n-methylformamide 1321.94
    2-pentanol 1206.64
    n-pentane 258.3
    1-propoxy-2-propanol 879.38
    1-methoxy-2-propyl acetate 898.41
    2-(2-methoxypropoxy) propanol 538.89
    mesitylene 379.65
    ε-caprolactone 2322.4
    p-cymene 297.97
    epichlorohydrin 3270.9
    1,1,1-trichloroethane 2591.91
    2-aminoethanol 460.07
    morpholine-4-carbaldehyde 2043.94
    sulfolane 2255.63
    2,2,4-trimethylpentane 108.6
    2-methyltetrahydrofuran 2971.82
    n-hexyl acetate 1185.75
    isooctane 80.14
    2-(2-butoxyethoxy)ethanol 778.7
    sec-butyl acetate 619.49
    tert-butyl acetate 885.61
    decalin 192.61
    glycerin 294.09
    diglyme 1357.14
    acrylic acid 783.91
    isopropyl myristate 375.16
    n-butyric acid 1755.68
    acetyl acetate 899.27
    di(2-ethylhexyl) phthalate 333.9
    ethyl propionate 775.19
    nitromethane 1996.27
    1,2-diethoxyethane 1046.77
    benzonitrile 1313.7
    trioctyl phosphate 252.51
    1-bromopropane 1968.16
    gamma-valerolactone 3212.14
    n-decanol 330.56
    triethyl phosphate 313.17
    4-methyl-2-pentanol 500.33
    propionitrile 1578.36
    vinylene carbonate 1570.79
    1,1,2-trichlorotrifluoroethane 1359.61
    DMS 709.12
    cumene 355.77
    2-octanol 408.8
    2-hexanone 1134.13
    octyl acetate 515.97
    limonene 467.55
    1,2-dimethoxyethane 1867.9
    ethyl orthosilicate 302.23
    tributyl phosphate 326.97
    diacetone alcohol 838.4
    N,N-dimethylaniline 596.96
    acrylonitrile 1576.67
    aniline 1213.56
    1,3-propanediol 859.27
    bromobenzene 1840.62
    dibromomethane 3283.65
    1,1,2,2-tetrachloroethane 4060.21
    2-methyl-cyclohexyl acetate 631.07
    tetrabutyl urea 398.57
    diisobutyl methanol 296.41
    2-phenylethanol 871.8
    styrene 863.3
    dioctyl adipate 531.15
    dimethyl sulfate 613.52
    ethyl butyrate 817.89
    methyl lactate 386.41
    butyl lactate 490.38
    diethyl carbonate 543.58
    propanediol butyl ether 602.45
    triethyl orthoformate 495.75
    p-tert-butyltoluene 293.02
    methyl 4-tert-butylbenzoate 573.71
    morpholine 3825.75
    tert-butylamine 1080.16
    n-dodecanol 240.54
    dimethoxymethane 1621.85
    ethylene carbonate 1393.96
    cyrene 562.68
    2-ethoxyethyl acetate 886.68
    2-ethylhexyl acetate 975.13
    1,2,4-trichlorobenzene 1381.11
    4-methylpyridine 3169.13
    dibutyl ether 680.73
    2,6-dimethyl-4-heptanol 296.41
    DEF 1896.51
    dimethyl isosorbide 952.87
    tetrachloroethylene 2396.26
    eugenol 567.22
    triacetin 647.87
    span 80 560.29
    1,4-butanediol 351.42
    1,1-dichloroethane 3244.2
    2-methyl-1-pentanol 1034.57
    methyl formate 1044.37
    2-methyl-1-butanol 1389.48
    n-decane 101.15
    butyronitrile 2136.69
    3,7-dimethyl-1-octanol 452.81
    1-chlorooctane 437.63
    1-chlorotetradecane 162.49
    n-nonane 102.6
    undecane 74.8
    tert-butylcyclohexane 157.05
    cyclooctane 134.83
    cyclopentanol 1589.27
    tetrahydropyran 3848.27
    tert-amyl methyl ether 977.24
    2,5,8-trioxanonane 826.44
    1-hexene 1022.8
    2-isopropoxyethanol 615.31
    2,2,2-trifluoroethanol 356.01
    methyl butyrate 1215.19

    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