Methyl 2,3,6-trimethylbenzoate

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  • Identifiers

    CAS number
    79312-88-2

    Molecular formula
    C11H14O2

    SMILES
    CC1=C(C(=C(C=C1)C)C(=O)OC)C

  • Odor profile

    Floral 62.17%
    Sweet 44.52%
    Fruity 40.72%
    Phenolic 37.52%
    Powdery 35.38%
    Herbal 34.5%
    Animal 33.64%
    Neroli 32.73%
    Dry 31.27%
    Woody 30.39%

    Scent© AI

  • Properties

    XLogP3-AA
    2.9

    Molecular weight
    178.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    258°C

    Flash point est.
    113.68 ˚C

  • Synonyms

    • methyl 2,3,6-trimethylbenzoate
    • 79312-88-2
    • starbld0031405
    • EDA31288
    • EN300-748786
    • G53814

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 785.14
    methanol 624.89
    isopropanol 774.3
    water 3.38
    ethyl acetate 749.29
    n-propanol 821.86
    acetone 1058.14
    n-butanol 737.46
    acetonitrile 1278.49
    DMF 2208.14
    toluene 574.68
    isobutanol 571.13
    1,4-dioxane 2263.42
    methyl acetate 873.5
    THF 1897.65
    2-butanone 950.99
    n-pentanol 517.78
    sec-butanol 707.66
    n-hexane 101.39
    ethylene glycol 224.09
    NMP 945.68
    cyclohexane 200.62
    DMSO 884.19
    n-butyl acetate 452.87
    n-octanol 343.24
    chloroform 3025.0
    n-propyl acetate 421.2
    acetic acid 437.39
    dichloromethane 3046.56
    cyclohexanone 1241.57
    propylene glycol 228.95
    isopropyl acetate 384.86
    DMAc 799.26
    2-ethoxyethanol 636.29
    isopentanol 460.77
    n-heptane 85.63
    ethyl formate 723.25
    1,2-dichloroethane 1883.99
    n-hexanol 576.11
    2-methoxyethanol 1079.3
    isobutyl acetate 255.0
    tetrachloromethane 589.54
    n-pentyl acetate 367.36
    transcutol 446.75
    n-heptanol 333.08
    ethylbenzene 374.4
    MIBK 382.39
    2-propoxyethanol 772.62
    tert-butanol 749.06
    MTBE 581.18
    2-butoxyethanol 418.75
    propionic acid 516.43
    o-xylene 368.99
    formic acid 170.56
    diethyl ether 852.59
    m-xylene 400.18
    p-xylene 465.3
    chlorobenzene 763.29
    dimethyl carbonate 371.44
    n-octane 65.12
    formamide 403.7
    cyclopentanone 1445.87
    2-pentanone 726.69
    anisole 576.17
    cyclopentyl methyl ether 730.44
    gamma-butyrolactone 1487.04
    1-methoxy-2-propanol 744.03
    pyridine 1357.17
    3-pentanone 613.84
    furfural 1033.43
    n-dodecane 48.29
    diethylene glycol 501.66
    diisopropyl ether 212.75
    tert-amyl alcohol 609.75
    acetylacetone 624.85
    n-hexadecane 57.16
    acetophenone 437.53
    methyl propionate 697.07
    isopentyl acetate 360.04
    trichloroethylene 2738.24
    n-nonanol 287.77
    cyclohexanol 678.3
    benzyl alcohol 453.95
    2-ethylhexanol 307.49
    isooctanol 249.94
    dipropyl ether 336.14
    1,2-dichlorobenzene 645.17
    ethyl lactate 217.15
    propylene carbonate 711.98
    n-methylformamide 1199.26
    2-pentanol 495.23
    n-pentane 113.34
    1-propoxy-2-propanol 449.77
    1-methoxy-2-propyl acetate 369.02
    2-(2-methoxypropoxy) propanol 235.59
    mesitylene 257.4
    ε-caprolactone 877.4
    p-cymene 189.03
    epichlorohydrin 1918.23
    1,1,1-trichloroethane 1446.33
    2-aminoethanol 370.47
    morpholine-4-carbaldehyde 1091.78
    sulfolane 1151.96
    2,2,4-trimethylpentane 50.38
    2-methyltetrahydrofuran 1171.24
    n-hexyl acetate 475.43
    isooctane 44.34
    2-(2-butoxyethoxy)ethanol 337.24
    sec-butyl acetate 252.64
    tert-butyl acetate 365.73
    decalin 99.99
    glycerin 262.85
    diglyme 647.19
    acrylic acid 408.28
    isopropyl myristate 178.56
    n-butyric acid 654.16
    acetyl acetate 353.35
    di(2-ethylhexyl) phthalate 144.97
    ethyl propionate 406.36
    nitromethane 1029.08
    1,2-diethoxyethane 393.95
    benzonitrile 609.21
    trioctyl phosphate 133.26
    1-bromopropane 1043.89
    gamma-valerolactone 1523.43
    n-decanol 215.11
    triethyl phosphate 168.1
    4-methyl-2-pentanol 229.05
    propionitrile 998.84
    vinylene carbonate 749.78
    1,1,2-trichlorotrifluoroethane 769.72
    DMS 324.51
    cumene 228.64
    2-octanol 268.39
    2-hexanone 461.57
    octyl acetate 249.58
    limonene 248.48
    1,2-dimethoxyethane 1104.88
    ethyl orthosilicate 160.64
    tributyl phosphate 133.17
    diacetone alcohol 419.14
    N,N-dimethylaniline 371.81
    acrylonitrile 1206.83
    aniline 568.14
    1,3-propanediol 605.93
    bromobenzene 838.61
    dibromomethane 1974.77
    1,1,2,2-tetrachloroethane 1845.92
    2-methyl-cyclohexyl acetate 250.81
    tetrabutyl urea 181.86
    diisobutyl methanol 161.62
    2-phenylethanol 461.21
    styrene 419.85
    dioctyl adipate 204.08
    dimethyl sulfate 454.35
    ethyl butyrate 320.91
    methyl lactate 280.68
    butyl lactate 215.06
    diethyl carbonate 237.15
    propanediol butyl ether 301.12
    triethyl orthoformate 223.23
    p-tert-butyltoluene 188.78
    methyl 4-tert-butylbenzoate 341.44
    morpholine 2086.42
    tert-butylamine 451.67
    n-dodecanol 163.77
    dimethoxymethane 1140.79
    ethylene carbonate 665.71
    cyrene 302.04
    2-ethoxyethyl acetate 357.39
    2-ethylhexyl acetate 301.81
    1,2,4-trichlorobenzene 643.43
    4-methylpyridine 1099.98
    dibutyl ether 286.83
    2,6-dimethyl-4-heptanol 161.62
    DEF 801.85
    dimethyl isosorbide 425.47
    tetrachloroethylene 1295.09
    eugenol 326.7
    triacetin 273.29
    span 80 227.72
    1,4-butanediol 274.23
    1,1-dichloroethane 1704.16
    2-methyl-1-pentanol 359.89
    methyl formate 955.08
    2-methyl-1-butanol 483.11
    n-decane 82.03
    butyronitrile 940.21
    3,7-dimethyl-1-octanol 225.2
    1-chlorooctane 294.12
    1-chlorotetradecane 114.16
    n-nonane 86.15
    undecane 61.82
    tert-butylcyclohexane 85.28
    cyclooctane 72.58
    cyclopentanol 768.16
    tetrahydropyran 1638.35
    tert-amyl methyl ether 420.82
    2,5,8-trioxanonane 386.67
    1-hexene 342.86
    2-isopropoxyethanol 412.96
    2,2,2-trifluoroethanol 235.2
    methyl butyrate 535.03

    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
Bupleurum gibraltarium (Spain) Bupleurum gibraltarium Lam., fam. Apiaceae (Umbelliferae) 0.7%