Methyl Orsellinate

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  • Identifiers

    CAS number
    3187-58-4

    Molecular formula
    C9H10O4

    SMILES
    CC1=CC(=CC(=C1C(=O)OC)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 58.46%
    Odorless 42.59%
    Woody 39.03%
    Sweet 28.67%
    Dry 28.52%
    Fruity 28.1%
    Animal 27.71%
    Spicy 26.98%
    Medicinal 26.4%
    Burnt 24.81%

     

    Flavor
    Bitter 59.43%
    Odorless 33.38%
    Mild 26.25%
    Phenolic 25.57%
    Bland 24.79%
    Parsley 22.06%
    Eugenol 21.46%
    Ethyl benzoate 21.3%
    Cedarleaf 21.15%
    Red fruit 20.96%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    9.05 (weak base)

    Molecular weight
    182.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    328°C

    Flash point

    • 145.84 ˚C est.

  • Synonyms

    • Methyl 2,4-dihydroxy-6-methylbenzoate
    • Methyl orsellinate
    • 3187-58-4
    • Benzoic acid, 2,4-dihydroxy-6-methyl-, methyl ester
    • B2WMD7B62Y
    • DTXSID2062901
    • RefChem:157982
    • DTXCID8038435
    • MFCD00184668
    • orsellinic acid methyl ester
    • Methyl 2,4-dihydroxy-6-methyl benzoate
    • CHEMBL454431
    • Orsellinic acid monomethyl ester
    • methyl 2,4-dihydroxy-6-methyl-benzoate
    • methylorsellinate
    • Methyl 4,6-dihydroxy-2-methylbenzoate
    • Methyl o-orsellinate
    • Methyl orselinate
    • 2,4-Dihydroxy-6-methylbenzoic acid methyl ester
    • Spectrum2_001751
    • .beta.-Resorcylic acid, 6-methyl-, methyl ester
    • SPECTRUM210925
    • MLS000728678
    • SCHEMBL370816
    • Benzoic acid,2,4-dihydroxy-6-methyl-, methyl ester
    • SPBio_001882
    • Methyl 6-methyl-ss-resorcylate
    • orb1682111
    • CHEBI:67898
    • HMS2267N11
    • HY-N3270
    • BDBM50294528
    • CCG-39451
    • AKOS000349113
    • NCGC00095797-01
    • NCGC00095797-03
    • BS-25248
    • DA-55383
    • SMR000470886
    • SY047765
    • CS-0023752
    • G78040
    • F042139
    • SR-01000761473
    • SR-01000761473-2
    • BRD-K12202814-001-05-8
    • Q27136372
    • Orsellinic acid methyl ester; Orsellinic acid monomethyl ester
    • 3187-58-4

  • Applications

    Methyl Orsellinate (CAS 3187-58-4) is primarily used as an aroma chemical in perfumery and cosmetics, contributing distinctive notes as an odorant; it is commonly employed as an intermediate in the industrial synthesis of fragrance-related compounds; it may be used as a scent-active ingredient in flavor formulations; it can serve as a fragrance additive in household products; and it functions as a building block for related specialty chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 263.37
    methanol 291.58
    isopropanol 185.1
    water 2.44
    ethyl acetate 257.48
    n-propanol 200.27
    acetone 445.39
    n-butanol 174.91
    acetonitrile 179.64
    DMF 1010.65
    toluene 32.19
    isobutanol 115.63
    1,4-dioxane 263.29
    methyl acetate 232.9
    THF 1057.1
    2-butanone 267.5
    n-pentanol 128.18
    sec-butanol 164.5
    n-hexane 7.44
    ethylene glycol 144.08
    NMP 679.18
    cyclohexane 3.14
    DMSO 1970.94
    n-butyl acetate 110.99
    n-octanol 50.98
    chloroform 101.52
    n-propyl acetate 137.3
    acetic acid 256.44
    dichloromethane 127.82
    cyclohexanone 253.92
    propylene glycol 168.92
    isopropyl acetate 139.97
    DMAc 411.65
    2-ethoxyethanol 287.79
    isopentanol 123.53
    n-heptane 5.27
    ethyl formate 171.41
    1,2-dichloroethane 146.84
    n-hexanol 122.8
    2-methoxyethanol 635.73
    isobutyl acetate 59.92
    tetrachloromethane 19.64
    n-pentyl acetate 64.44
    transcutol 319.67
    n-heptanol 52.2
    ethylbenzene 20.97
    MIBK 166.12
    2-propoxyethanol 311.03
    tert-butanol 220.06
    MTBE 121.82
    2-butoxyethanol 124.19
    propionic acid 203.6
    o-xylene 22.04
    formic acid 216.09
    diethyl ether 176.73
    m-xylene 34.45
    p-xylene 19.28
    chlorobenzene 49.64
    dimethyl carbonate 227.07
    n-octane 2.09
    formamide 379.09
    cyclopentanone 590.06
    2-pentanone 303.85
    anisole 97.24
    cyclopentyl methyl ether 298.28
    gamma-butyrolactone 755.0
    1-methoxy-2-propanol 542.17
    pyridine 127.23
    3-pentanone 166.1
    furfural 408.07
    n-dodecane 1.83
    diethylene glycol 310.28
    diisopropyl ether 47.72
    tert-amyl alcohol 163.63
    acetylacetone 357.83
    n-hexadecane 2.13
    acetophenone 97.28
    methyl propionate 294.72
    isopentyl acetate 82.47
    trichloroethylene 219.34
    n-nonanol 42.99
    cyclohexanol 110.62
    benzyl alcohol 80.23
    2-ethylhexanol 57.59
    isooctanol 39.07
    dipropyl ether 68.99
    1,2-dichlorobenzene 47.34
    ethyl lactate 110.7
    propylene carbonate 295.34
    n-methylformamide 481.88
    2-pentanol 145.45
    n-pentane 7.27
    1-propoxy-2-propanol 192.2
    1-methoxy-2-propyl acetate 180.56
    2-(2-methoxypropoxy) propanol 116.81
    mesitylene 20.53
    ε-caprolactone 243.71
    p-cymene 18.0
    epichlorohydrin 700.86
    1,1,1-trichloroethane 84.12
    2-aminoethanol 196.15
    morpholine-4-carbaldehyde 454.26
    sulfolane 1051.72
    2,2,4-trimethylpentane 4.77
    2-methyltetrahydrofuran 399.71
    n-hexyl acetate 100.49
    isooctane 4.86
    2-(2-butoxyethoxy)ethanol 155.99
    sec-butyl acetate 82.28
    tert-butyl acetate 175.16
    decalin 4.56
    glycerin 310.02
    diglyme 254.13
    acrylic acid 208.79
    isopropyl myristate 34.67
    n-butyric acid 214.69
    acetyl acetate 132.9
    di(2-ethylhexyl) phthalate 36.94
    ethyl propionate 156.49
    nitromethane 684.78
    1,2-diethoxyethane 87.3
    benzonitrile 65.55
    trioctyl phosphate 36.64
    1-bromopropane 70.86
    gamma-valerolactone 559.47
    n-decanol 31.3
    triethyl phosphate 47.68
    4-methyl-2-pentanol 74.54
    propionitrile 132.58
    vinylene carbonate 206.24
    1,1,2-trichlorotrifluoroethane 357.81
    DMS 110.42
    cumene 16.95
    2-octanol 37.4
    2-hexanone 157.85
    octyl acetate 51.85
    limonene 27.89
    1,2-dimethoxyethane 367.3
    ethyl orthosilicate 40.66
    tributyl phosphate 40.35
    diacetone alcohol 303.47
    N,N-dimethylaniline 65.18
    acrylonitrile 186.13
    aniline 80.07
    1,3-propanediol 273.43
    bromobenzene 38.08
    dibromomethane 73.38
    1,1,2,2-tetrachloroethane 162.64
    2-methyl-cyclohexyl acetate 64.76
    tetrabutyl urea 54.1
    diisobutyl methanol 33.85
    2-phenylethanol 86.47
    styrene 22.22
    dioctyl adipate 54.31
    dimethyl sulfate 454.11
    ethyl butyrate 85.71
    methyl lactate 249.27
    butyl lactate 66.81
    diethyl carbonate 56.55
    propanediol butyl ether 129.66
    triethyl orthoformate 55.21
    p-tert-butyltoluene 19.47
    methyl 4-tert-butylbenzoate 93.85
    morpholine 396.46
    tert-butylamine 89.95
    n-dodecanol 21.5
    dimethoxymethane 632.39
    ethylene carbonate 165.66
    cyrene 158.23
    2-ethoxyethyl acetate 99.93
    2-ethylhexyl acetate 59.85
    1,2,4-trichlorobenzene 61.56
    4-methylpyridine 140.13
    dibutyl ether 38.72
    2,6-dimethyl-4-heptanol 33.85
    DEF 271.38
    dimethyl isosorbide 215.99
    tetrachloroethylene 89.37
    eugenol 93.48
    triacetin 90.58
    span 80 92.89
    1,4-butanediol 97.74
    1,1-dichloroethane 106.29
    2-methyl-1-pentanol 90.01
    methyl formate 415.69
    2-methyl-1-butanol 120.44
    n-decane 3.36
    butyronitrile 135.57
    3,7-dimethyl-1-octanol 44.92
    1-chlorooctane 22.87
    1-chlorotetradecane 7.26
    n-nonane 3.24
    undecane 2.46
    tert-butylcyclohexane 5.25
    cyclooctane 2.25
    cyclopentanol 205.01
    tetrahydropyran 208.12
    tert-amyl methyl ether 110.45
    2,5,8-trioxanonane 167.75
    1-hexene 32.76
    2-isopropoxyethanol 163.84
    2,2,2-trifluoroethanol 154.99
    methyl butyrate 177.64

    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