Methyl Vanillate

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  • Identifiers

    CAS number
    3943-74-6

    Molecular formula
    C9H10O4

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sweet 82.83%
    Vanilla 75.37%
    Floral 71.39%
    Phenolic 54.89%
    Spicy 53.4%
    Powdery 52.9%
    Balsamic 49.94%
    Green 48.63%
    Woody 44.77%
    Creamy 42.57%

    Scent© AI

  • Properties

    XLogP3-AA
    1.8

    Molecular weight
    182.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    308°C

    Flash point est.
    126.43 ˚C

  • Synonyms

    • Methyl vanillate
    • Methyl 4-hydroxy-3-methoxybenzoate
    • 3943-74-6
    • Methyl 3-methoxy-4-hydroxybenzoate
    • Vanillic acid, methyl ester
    • 4-Hydroxy-3-methoxybenzoic acid methyl ester
    • BENZOIC ACID, 4-HYDROXY-3-METHOXY-, METHYL ESTER
    • Methylvanillate
    • Vanillic acid methyl ester
    • MFCD00008438
    • UNII-2HXG8QSO3D
    • 2HXG8QSO3D
    • EINECS 223-525-9
    • NSC 74385
    • Vanillic acid methyl
    • BRN 1369113
    • Methyl Vanillic Acid
    • CHEBI:46477
    • AI3-20212
    • 4-hydroxy-3-methoxy methyl benzoate
    • NSC-74385
    • DTXSID5074345
    • 3-10-00-01410 (Beilstein Handbook Reference)
    • Methyl ester of 4-hydroxy-3-methoxybenzoic acid
    • VXX
    • methyl4-hydroxy-3-methoxybenzoate
    • Methyl vanillate, 99%
    • bmse010226
    • SCHEMBL275939
    • CHEMBL486214
    • DTXCID6039631
    • Methyl vanillate, >=98%, FG
    • CS-D0814
    • NSC74385
    • methyl 4-hydroxy-3-methoxy-benzoate
    • Methyl 4-hydroxy-3-methyoxybenzoate
    • Vanillic acid, methyl ester (8CI)
    • s3630
    • methyl (3-methoxy-4-hydroxy)benzoate
    • AKOS000120673
    • AC-9615
    • CCG-266450
    • DB08711
    • FV71320
    • PB42723
    • Methyl 4-hydroxy-3-(methyloxy)benzoate
    • AS-13512
    • HY-75342
    • SY003406
    • DB-007671
    • M1738
    • NS00013010
    • 4-hydroxy-3-methoxy benzoic acid methyl ester
    • 4-hydroxy-3-methoxy-benzoic acid methyl ester
    • 4-hydroxy-5-methoxy-benzoic acid methyl ester
    • EN300-21518
    • 3-methoxy-4-(hydroxy)benzoic acid methyl ester
    • 4-hydroxy-5-methoxy -benzoic acid methyl ester
    • Q27097897
    • Z104500600
    • 223-525-9
    • Methyl-4-hydroxy-3-methoxybenzoate;Methyl Vanillate;4-Hydroxy-3-methoxybenzoic acid methyl ester

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 48.06
    methanol 69.78
    isopropanol 39.36
    water 2.05
    ethyl acetate 87.82
    n-propanol 40.35
    acetone 157.62
    n-butanol 33.61
    acetonitrile 74.25
    DMF 495.97
    toluene 19.27
    isobutanol 27.08
    1,4-dioxane 159.76
    methyl acetate 105.91
    THF 349.95
    2-butanone 102.25
    n-pentanol 27.07
    sec-butanol 39.85
    n-hexane 1.66
    ethylene glycol 40.82
    NMP 441.31
    cyclohexane 2.68
    DMSO 573.66
    n-butyl acetate 50.7
    n-octanol 13.89
    chloroform 84.99
    n-propyl acetate 63.69
    acetic acid 168.6
    dichloromethane 126.87
    cyclohexanone 125.47
    propylene glycol 25.25
    isopropyl acetate 62.16
    DMAc 372.42
    2-ethoxyethanol 139.32
    isopentanol 36.93
    n-heptane 2.12
    ethyl formate 61.58
    1,2-dichloroethane 111.65
    n-hexanol 27.03
    2-methoxyethanol 209.22
    isobutyl acetate 33.2
    tetrachloromethane 15.97
    n-pentyl acetate 29.76
    transcutol 262.93
    n-heptanol 17.1
    ethylbenzene 18.23
    MIBK 58.42
    2-propoxyethanol 92.69
    tert-butanol 98.52
    MTBE 86.96
    2-butoxyethanol 52.57
    propionic acid 72.34
    o-xylene 25.61
    formic acid 170.88
    diethyl ether 68.43
    m-xylene 19.58
    p-xylene 21.33
    chlorobenzene 34.77
    dimethyl carbonate 103.05
    n-octane 0.95
    formamide 437.02
    cyclopentanone 248.64
    2-pentanone 79.63
    anisole 88.3
    cyclopentyl methyl ether 108.31
    gamma-butyrolactone 357.23
    1-methoxy-2-propanol 136.68
    pyridine 113.67
    3-pentanone 72.61
    furfural 288.69
    n-dodecane 0.91
    diethylene glycol 107.13
    diisopropyl ether 23.13
    tert-amyl alcohol 81.06
    acetylacetone 151.0
    n-hexadecane 1.08
    acetophenone 96.24
    methyl propionate 106.61
    isopentyl acetate 50.33
    trichloroethylene 218.74
    n-nonanol 14.24
    cyclohexanol 37.99
    benzyl alcohol 60.16
    2-ethylhexanol 20.64
    isooctanol 15.71
    dipropyl ether 29.87
    1,2-dichlorobenzene 48.83
    ethyl lactate 48.83
    propylene carbonate 123.87
    n-methylformamide 217.04
    2-pentanol 30.64
    n-pentane 1.95
    1-propoxy-2-propanol 57.96
    1-methoxy-2-propyl acetate 84.05
    2-(2-methoxypropoxy) propanol 69.14
    mesitylene 14.96
    ε-caprolactone 126.06
    p-cymene 15.47
    epichlorohydrin 309.04
    1,1,1-trichloroethane 62.38
    2-aminoethanol 55.08
    morpholine-4-carbaldehyde 377.95
    sulfolane 452.32
    2,2,4-trimethylpentane 3.12
    2-methyltetrahydrofuran 162.5
    n-hexyl acetate 39.9
    isooctane 1.6
    2-(2-butoxyethoxy)ethanol 78.03
    sec-butyl acetate 44.9
    tert-butyl acetate 102.76
    decalin 3.33
    glycerin 84.18
    diglyme 198.67
    acrylic acid 106.02
    isopropyl myristate 18.23
    n-butyric acid 66.39
    acetyl acetate 83.18
    di(2-ethylhexyl) phthalate 21.1
    ethyl propionate 63.6
    nitromethane 476.11
    1,2-diethoxyethane 66.0
    benzonitrile 50.19
    trioctyl phosphate 14.46
    1-bromopropane 30.72
    gamma-valerolactone 303.87
    n-decanol 10.65
    triethyl phosphate 42.23
    4-methyl-2-pentanol 22.0
    propionitrile 52.07
    vinylene carbonate 115.24
    1,1,2-trichlorotrifluoroethane 240.65
    DMS 75.85
    cumene 14.81
    2-octanol 11.59
    2-hexanone 52.31
    octyl acetate 21.89
    limonene 21.03
    1,2-dimethoxyethane 206.11
    ethyl orthosilicate 37.63
    tributyl phosphate 19.52
    diacetone alcohol 120.12
    N,N-dimethylaniline 66.66
    acrylonitrile 93.37
    aniline 53.9
    1,3-propanediol 68.95
    bromobenzene 28.0
    dibromomethane 56.39
    1,1,2,2-tetrachloroethane 147.27
    2-methyl-cyclohexyl acetate 49.27
    tetrabutyl urea 28.43
    diisobutyl methanol 16.48
    2-phenylethanol 49.43
    styrene 22.82
    dioctyl adipate 35.04
    dimethyl sulfate 226.77
    ethyl butyrate 50.99
    methyl lactate 75.96
    butyl lactate 28.38
    diethyl carbonate 44.94
    propanediol butyl ether 41.93
    triethyl orthoformate 44.4
    p-tert-butyltoluene 14.92
    methyl 4-tert-butylbenzoate 67.76
    morpholine 204.78
    tert-butylamine 43.08
    n-dodecanol 7.92
    dimethoxymethane 275.38
    ethylene carbonate 83.67
    cyrene 107.38
    2-ethoxyethyl acetate 59.56
    2-ethylhexyl acetate 38.26
    1,2,4-trichlorobenzene 66.15
    4-methylpyridine 93.23
    dibutyl ether 19.75
    2,6-dimethyl-4-heptanol 16.48
    DEF 148.32
    dimethyl isosorbide 142.73
    tetrachloroethylene 116.21
    eugenol 62.09
    triacetin 73.21
    span 80 43.3
    1,4-butanediol 29.11
    1,1-dichloroethane 54.77
    2-methyl-1-pentanol 30.47
    methyl formate 168.65
    2-methyl-1-butanol 33.21
    n-decane 1.56
    butyronitrile 37.21
    3,7-dimethyl-1-octanol 17.07
    1-chlorooctane 8.76
    1-chlorotetradecane 3.69
    n-nonane 1.27
    undecane 1.18
    tert-butylcyclohexane 3.2
    cyclooctane 1.33
    cyclopentanol 58.32
    tetrahydropyran 90.71
    tert-amyl methyl ether 72.45
    2,5,8-trioxanonane 128.39
    1-hexene 8.13
    2-isopropoxyethanol 80.91
    2,2,2-trifluoroethanol 116.44
    methyl butyrate 75.13

    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
Dendrobium beckleri flower headspace Dendrobium beckleri Sw., fam. Orchidaceae 0.05%
Cassie absolute 1a extract 8023-82-3 Acacia farnesiana (L.) Willd., fam. Mimosaceae (Leguminosae) 0.5%