2-Methylphenyl octanoate

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  • Identifiers

    CAS number
    5457-63-6

    Molecular formula
    C15H22O2

    SMILES
    CCCCCCCC(=O)OC1=CC=CC=C1C

    Safety labels

  • Odor profile

    Fragrance
    Floral 73.12%
    Herbal 52.93%
    Sweet 45.97%
    Animal 44.68%
    Balsamic 41.96%
    Oily 35.34%
    Waxy 34.23%
    Green 33.91%
    Spicy 32.42%
    Jasmin 31.05%

     

    Flavor
    Herbal 50.47%
    Woody 42.22%
    Waxy 37.93%
    Oily 37.75%
    Sweet 34.03%
    Spicy 33.12%
    Floral 29.43%
    Creamy 28.89%
    Warm 28.72%
    Coconut 28.31%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    8.48 (weak base)

    Molecular weight
    234.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    290°C

    Flash point

    • 137.62 ˚C est.

  • Synonyms

    • 2-Methylphenyl octanoate
    • 5457-63-6
    • DTXSID30282054
    • Octanoic acid, 2-methylphenyl ester
    • RefChem:263926
    • DTXCID30233208
    • NMAANFSPVGBLMC-UHFFFAOYSA-N
    • ortho-cresyl octanoate
    • 2-Methylphenyl octanoate #
    • NSC23964
    • NSC-23964
    • 5457-63-6

  • Applications

    2-Methylphenyl octanoate (CAS 5457-63-6) is mainly used as a fragrance ingredient and odorant in perfumery, where it contributes aroma notes and can act as a fixative to help extend fragrance duration. It is commonly evaluated for use in cosmetics/personal care formulations as a fragrance additive, and in household products such as air fresheners and cleaners to impart a pleasant aroma. In coatings and inks, it can serve as a fragrance additive for scented finishes. In polymer/plastics formulations, it may function as a fragrance release component or fragrance-carrier additive. In industrial manufacturing, it is considered a specialty aroma compound with handling and regulatory considerations under local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7196.21
    methanol 9017.97
    isopropanol 4188.83
    water 0.16
    ethyl acetate 8216.79
    n-propanol 5106.61
    acetone 11535.09
    n-butanol 4122.21
    acetonitrile 8612.74
    DMF 9495.99
    toluene 2116.71
    isobutanol 3553.91
    1,4-dioxane 5507.34
    methyl acetate 5636.43
    THF 5560.52
    2-butanone 7618.35
    n-pentanol 2439.15
    sec-butanol 3591.38
    n-hexane 340.29
    ethylene glycol 304.47
    NMP 4090.1
    cyclohexane 503.7
    DMSO 7386.92
    n-butyl acetate 4535.04
    n-octanol 669.72
    chloroform 9058.14
    n-propyl acetate 3936.02
    acetic acid 2765.35
    dichloromethane 11350.79
    cyclohexanone 7614.01
    propylene glycol 627.95
    isopropyl acetate 4087.57
    DMAc 5453.78
    2-ethoxyethanol 2647.12
    isopentanol 3068.43
    n-heptane 94.03
    ethyl formate 3362.64
    1,2-dichloroethane 9249.69
    n-hexanol 2035.08
    2-methoxyethanol 4474.79
    isobutyl acetate 2019.63
    tetrachloromethane 827.3
    n-pentyl acetate 1902.44
    transcutol 7456.66
    n-heptanol 655.22
    ethylbenzene 999.54
    MIBK 2537.18
    2-propoxyethanol 2997.83
    tert-butanol 3467.25
    MTBE 5353.95
    2-butoxyethanol 1340.75
    propionic acid 2594.8
    o-xylene 965.34
    formic acid 553.75
    diethyl ether 7250.58
    m-xylene 1092.63
    p-xylene 1275.76
    chlorobenzene 3050.09
    dimethyl carbonate 1355.25
    n-octane 51.53
    formamide 1517.36
    cyclopentanone 5974.36
    2-pentanone 6273.32
    anisole 2201.6
    cyclopentyl methyl ether 3275.56
    gamma-butyrolactone 5464.91
    1-methoxy-2-propanol 3139.86
    pyridine 6030.44
    3-pentanone 3760.77
    furfural 3685.26
    n-dodecane 45.85
    diethylene glycol 1387.48
    diisopropyl ether 1179.49
    tert-amyl alcohol 3008.47
    acetylacetone 4779.95
    n-hexadecane 56.75
    acetophenone 1913.37
    methyl propionate 4524.44
    isopentyl acetate 3459.31
    trichloroethylene 12148.48
    n-nonanol 558.75
    cyclohexanol 2675.44
    benzyl alcohol 1460.6
    2-ethylhexanol 1098.55
    isooctanol 568.05
    dipropyl ether 1521.29
    1,2-dichlorobenzene 2403.71
    ethyl lactate 834.82
    propylene carbonate 2982.77
    n-methylformamide 4057.39
    2-pentanol 2439.47
    n-pentane 220.29
    1-propoxy-2-propanol 2029.59
    1-methoxy-2-propyl acetate 2647.77
    2-(2-methoxypropoxy) propanol 1072.44
    mesitylene 574.08
    ε-caprolactone 5133.0
    p-cymene 391.04
    epichlorohydrin 7776.08
    1,1,1-trichloroethane 5690.18
    2-aminoethanol 1186.16
    morpholine-4-carbaldehyde 3547.28
    sulfolane 4690.74
    2,2,4-trimethylpentane 120.59
    2-methyltetrahydrofuran 5166.05
    n-hexyl acetate 2239.69
    isooctane 93.61
    2-(2-butoxyethoxy)ethanol 1675.34
    sec-butyl acetate 2264.88
    tert-butyl acetate 3005.96
    decalin 223.97
    glycerin 592.09
    diglyme 3436.13
    acrylic acid 1611.11
    isopropyl myristate 622.34
    n-butyric acid 4847.78
    acetyl acetate 2875.48
    di(2-ethylhexyl) phthalate 487.98
    ethyl propionate 3055.22
    nitromethane 6733.71
    1,2-diethoxyethane 3718.89
    benzonitrile 2501.82
    trioctyl phosphate 347.21
    1-bromopropane 5027.46
    gamma-valerolactone 6326.35
    n-decanol 380.05
    triethyl phosphate 580.03
    4-methyl-2-pentanol 987.21
    propionitrile 5110.52
    vinylene carbonate 2575.55
    1,1,2-trichlorotrifluoroethane 2926.38
    DMS 1635.7
    cumene 542.34
    2-octanol 500.94
    2-hexanone 3458.44
    octyl acetate 799.62
    limonene 676.81
    1,2-dimethoxyethane 5035.86
    ethyl orthosilicate 568.24
    tributyl phosphate 531.61
    diacetone alcohol 2088.15
    N,N-dimethylaniline 1058.16
    acrylonitrile 5208.63
    aniline 2354.48
    1,3-propanediol 2005.75
    bromobenzene 3476.37
    dibromomethane 7184.92
    1,1,2,2-tetrachloroethane 9308.68
    2-methyl-cyclohexyl acetate 1143.8
    tetrabutyl urea 677.51
    diisobutyl methanol 486.7
    2-phenylethanol 1339.03
    styrene 1643.55
    dioctyl adipate 820.2
    dimethyl sulfate 1560.29
    ethyl butyrate 2249.35
    methyl lactate 1024.31
    butyl lactate 1067.69
    diethyl carbonate 1260.08
    propanediol butyl ether 1046.68
    triethyl orthoformate 1063.36
    p-tert-butyltoluene 362.05
    methyl 4-tert-butylbenzoate 981.82
    morpholine 7627.51
    tert-butylamine 2056.81
    n-dodecanol 276.01
    dimethoxymethane 4679.66
    ethylene carbonate 2454.08
    cyrene 800.29
    2-ethoxyethyl acetate 2368.91
    2-ethylhexyl acetate 2435.16
    1,2,4-trichlorobenzene 2440.42
    4-methylpyridine 6211.38
    dibutyl ether 1532.47
    2,6-dimethyl-4-heptanol 486.7
    DEF 6382.92
    dimethyl isosorbide 1629.18
    tetrachloroethylene 5009.5
    eugenol 1040.4
    triacetin 1403.66
    span 80 880.56
    1,4-butanediol 731.87
    1,1-dichloroethane 8343.03
    2-methyl-1-pentanol 2027.18
    methyl formate 2436.41
    2-methyl-1-butanol 3153.65
    n-decane 81.49
    butyronitrile 5745.71
    3,7-dimethyl-1-octanol 733.52
    1-chlorooctane 592.32
    1-chlorotetradecane 187.17
    n-nonane 79.24
    undecane 58.59
    tert-butylcyclohexane 192.39
    cyclooctane 98.29
    cyclopentanol 2242.78
    tetrahydropyran 7344.47
    tert-amyl methyl ether 2765.25
    2,5,8-trioxanonane 1905.87
    1-hexene 2015.81
    2-isopropoxyethanol 1821.23
    2,2,2-trifluoroethanol 630.81
    methyl butyrate 4799.06

    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