Methyl 3-hydroxy-4-methoxybenzoate

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  • Identifiers

    CAS number
    6702-50-7

    Molecular formula
    C9H10O4

    SMILES
    COC1=C(C=C(C=C1)C(=O)OC)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sweet 73.3%
    Vanilla 70.1%
    Floral 66.76%
    Phenolic 52.79%
    Powdery 48.4%
    Spicy 47.45%
    Balsamic 44.84%
    Green 44.31%
    Woody 40.56%
    Creamy 38.81%

    Scent© AI

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    7.06 (neutral)

    Molecular weight
    182.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    300°C

    Flash point est.
    125.83 ˚C

  • Synonyms

    • Methyl 3-hydroxy-4-methoxybenzoate
    • 6702-50-7
    • Methyl isovanillate
    • Methyl 3-hydroxy-4-methoxybenzenecarboxylate
    • 3-hydroxy-4-methoxybenzoic acid methyl ester
    • Methyl-3-hydroxy-4-methoxybenzoate
    • Isovanillic Acid Methyl Ester
    • MFCD01321262
    • Benzoic acid, 3-hydroxy-4-methoxy-, methyl ester
    • DTXSID70398845
    • Methyl 3-hydroxy-4-methoxy-benzoate
    • isovamllic acid methyl ester
    • SCHEMBL57367
    • CHEMBL2252125
    • DTXCID00349704
    • Methyl3-hydroxy-4-methoxybenzoate
    • ALBB-013961
    • BCP22986
    • methyl 3-hydroxyl-4-methoxybenzoate
    • Methyl 3-Hydroxy-4-Methoxy Benzoate
    • AKOS005072200
    • AC-7251
    • CS-W002773
    • DA-0613
    • FH55403
    • HY-W002773
    • methyl 3-hydroxy-4-(methyloxy)benzoate
    • SY005365
    • Methyl 3-hydroxy-4-methoxybenzoate, 98%
    • DB-007669
    • M2205
    • 3-hydroxy-4-methoxy benzoic acid methyl ester
    • 3-Hydroxy-4-methoxybenzoic acid, methyl ester
    • 3-Hydroxy-4-methoxy benzoic acid, methyl ester
    • 3-Hydroxy-4-methoxy-benzoic Acid Methyl Ester
    • EN300-266091
    • Methyl 3-hydroxy-4-methoxybenzoate;Methyl isovanillate
    • Q63399138
    • 627-549-4

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 59.41
    methanol 68.95
    isopropanol 41.28
    water 0.79
    ethyl acetate 74.92
    n-propanol 42.88
    acetone 171.73
    n-butanol 32.31
    acetonitrile 83.45
    DMF 540.0
    toluene 13.98
    isobutanol 22.98
    1,4-dioxane 132.0
    methyl acetate 102.41
    THF 362.5
    2-butanone 101.41
    n-pentanol 29.67
    sec-butanol 39.9
    n-hexane 2.64
    ethylene glycol 35.57
    NMP 430.72
    cyclohexane 3.24
    DMSO 882.09
    n-butyl acetate 62.87
    n-octanol 14.59
    chloroform 83.6
    n-propyl acetate 62.19
    acetic acid 139.55
    dichloromethane 157.54
    cyclohexanone 96.82
    propylene glycol 25.49
    isopropyl acetate 48.31
    DMAc 342.73
    2-ethoxyethanol 155.71
    isopentanol 30.81
    n-heptane 2.91
    ethyl formate 62.48
    1,2-dichloroethane 139.76
    n-hexanol 27.96
    2-methoxyethanol 211.06
    isobutyl acetate 22.8
    tetrachloromethane 15.45
    n-pentyl acetate 32.23
    transcutol 390.48
    n-heptanol 15.39
    ethylbenzene 16.92
    MIBK 49.84
    2-propoxyethanol 103.49
    tert-butanol 86.68
    MTBE 82.03
    2-butoxyethanol 52.57
    propionic acid 60.63
    o-xylene 19.06
    formic acid 151.14
    diethyl ether 79.88
    m-xylene 13.83
    p-xylene 17.78
    chlorobenzene 33.24
    dimethyl carbonate 88.95
    n-octane 1.03
    formamide 429.47
    cyclopentanone 203.66
    2-pentanone 78.95
    anisole 97.53
    cyclopentyl methyl ether 102.3
    gamma-butyrolactone 297.16
    1-methoxy-2-propanol 145.18
    pyridine 107.65
    3-pentanone 66.11
    furfural 294.24
    n-dodecane 0.77
    diethylene glycol 106.8
    diisopropyl ether 22.85
    tert-amyl alcohol 75.81
    acetylacetone 133.11
    n-hexadecane 0.91
    acetophenone 96.34
    methyl propionate 89.5
    isopentyl acetate 50.55
    trichloroethylene 218.12
    n-nonanol 14.24
    cyclohexanol 28.27
    benzyl alcohol 62.01
    2-ethylhexanol 20.55
    isooctanol 13.35
    dipropyl ether 38.51
    1,2-dichlorobenzene 46.37
    ethyl lactate 48.23
    propylene carbonate 115.73
    n-methylformamide 233.31
    2-pentanol 28.54
    n-pentane 2.75
    1-propoxy-2-propanol 73.03
    1-methoxy-2-propyl acetate 96.98
    2-(2-methoxypropoxy) propanol 88.19
    mesitylene 10.87
    ε-caprolactone 101.77
    p-cymene 15.01
    epichlorohydrin 341.15
    1,1,1-trichloroethane 58.63
    2-aminoethanol 51.7
    morpholine-4-carbaldehyde 327.17
    sulfolane 471.81
    2,2,4-trimethylpentane 2.93
    2-methyltetrahydrofuran 169.93
    n-hexyl acetate 43.22
    isooctane 1.74
    2-(2-butoxyethoxy)ethanol 98.45
    sec-butyl acetate 36.08
    tert-butyl acetate 88.5
    decalin 3.38
    glycerin 67.14
    diglyme 272.96
    acrylic acid 85.55
    isopropyl myristate 18.97
    n-butyric acid 53.37
    acetyl acetate 56.93
    di(2-ethylhexyl) phthalate 21.24
    ethyl propionate 58.06
    nitromethane 422.61
    1,2-diethoxyethane 94.79
    benzonitrile 51.3
    trioctyl phosphate 14.78
    1-bromopropane 40.73
    gamma-valerolactone 245.13
    n-decanol 10.21
    triethyl phosphate 42.69
    4-methyl-2-pentanol 18.17
    propionitrile 48.45
    vinylene carbonate 96.46
    1,1,2-trichlorotrifluoroethane 219.97
    DMS 71.66
    cumene 13.77
    2-octanol 10.56
    2-hexanone 55.01
    octyl acetate 23.84
    limonene 21.52
    1,2-dimethoxyethane 241.09
    ethyl orthosilicate 36.55
    tributyl phosphate 21.52
    diacetone alcohol 116.98
    N,N-dimethylaniline 72.36
    acrylonitrile 91.75
    aniline 45.19
    1,3-propanediol 63.32
    bromobenzene 28.46
    dibromomethane 79.76
    1,1,2,2-tetrachloroethane 150.32
    2-methyl-cyclohexyl acetate 47.69
    tetrabutyl urea 32.16
    diisobutyl methanol 15.81
    2-phenylethanol 49.73
    styrene 23.03
    dioctyl adipate 38.4
    dimethyl sulfate 210.58
    ethyl butyrate 56.95
    methyl lactate 69.94
    butyl lactate 34.29
    diethyl carbonate 49.97
    propanediol butyl ether 48.24
    triethyl orthoformate 47.77
    p-tert-butyltoluene 14.87
    methyl 4-tert-butylbenzoate 70.89
    morpholine 181.28
    tert-butylamine 43.01
    n-dodecanol 7.31
    dimethoxymethane 262.58
    ethylene carbonate 66.81
    cyrene 109.12
    2-ethoxyethyl acetate 71.1
    2-ethylhexyl acetate 38.2
    1,2,4-trichlorobenzene 59.59
    4-methylpyridine 82.1
    dibutyl ether 24.69
    2,6-dimethyl-4-heptanol 15.81
    DEF 140.52
    dimethyl isosorbide 180.66
    tetrachloroethylene 107.19
    eugenol 69.21
    triacetin 79.08
    span 80 47.17
    1,4-butanediol 30.11
    1,1-dichloroethane 57.05
    2-methyl-1-pentanol 29.3
    methyl formate 174.98
    2-methyl-1-butanol 29.32
    n-decane 1.48
    butyronitrile 36.52
    3,7-dimethyl-1-octanol 18.71
    1-chlorooctane 9.14
    1-chlorotetradecane 3.22
    n-nonane 1.38
    undecane 1.04
    tert-butylcyclohexane 3.09
    cyclooctane 1.57
    cyclopentanol 48.63
    tetrahydropyran 83.17
    tert-amyl methyl ether 71.16
    2,5,8-trioxanonane 174.68
    1-hexene 11.45
    2-isopropoxyethanol 84.02
    2,2,2-trifluoroethanol 88.05
    methyl butyrate 77.01

    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
Decalepis hamiltonii root (India) Decalepis hamiltonii (Wight & Arn), fam. Asclepiadaceae 0.04%