5-O-Methylembelin

Overview IFRA Request a quote

  • Identifiers

    CAS number
    56005-10-8

    Molecular formula
    C18H28O4

    SMILES
    CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Fatty 38.53%
    Lactonic 35.99%
    Waxy 35.22%
    Sweet 32.38%
    Fruity 31.6%
    Milky 31.32%
    Creamy 28.71%
    Dairy 27.64%
    Buttery 27.57%
    Spicy 26.71%

     

    Flavor
    Herbal 44.31%
    Celery 25.79%
    Bitter 22.47%
    Lovage 22.24%
    Woody 22.13%
    Outdoor 21.86%
    Oily 21.38%
    Warm 21.36%
    Jasmin 20.99%
    Waxy 20.52%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.7

    pKa est.
    7.74 (neutral)

    Molecular weight
    308.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    452°C

    Melting point expt.

    • 95 - 96 °C

    Flash point

    • 172.9 ˚C est.

  • Synonyms

    • 5-O-Methylembelin
    • 56005-10-8
    • 2-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione
    • 2-Hydroxy-5-methoxy-3-undecyl-1,4-benzoquinone
    • 4H3R9623BA
    • DTXSID10204577
    • 2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-methoxy-3-undecyl-
    • RefChem:913554
    • DTXCID40127068
    • 2-Hydroxy-5-methoxy-3-undecyl-2,5-cyclohexadiene-1,4-dione
    • 5-O-methyl embelin
    • 2-Hydroxy-5-methoxy-3-undecyl-[1,4]benzoquinone
    • 2-hydroxy-5-methoxy-3-undecyl[1,4]benzoquinone
    • CHEBI:65842
    • UNII-4H3R9623BA
    • CHEMBL471270
    • orb1980212
    • SCHEMBL31152617
    • BDBM50078845
    • HY-W510159
    • DA-69791
    • PD210625
    • CS-0595743
    • G83514
    • AM-573/21176004
    • F032349
    • Q27134335
    • 5-METHOXY-2-OXIDANYL-3-UNDECYL-CYCLOHEXA-2,5-DIENE-1,4-DIONE
    • 56005-10-8

  • Applications

    5-O-Methylembelin, CAS 56005-10-8, is regarded as a chemical synthesis intermediate with potential applications across fragrance and cosmetic industries. It may be used as an odorant or fixative component in perfumes and personal care products, and can serve as a building block for the synthesis of other aromatic compounds. Owing to its aromatic structure, it may be evaluated as an intermediate for polymer, coating, and ink formulations in industrial chemicals. Specific uses depend on safety regulations and formulation limits in each market.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 225.65
    methanol 298.42
    isopropanol 155.16
    water 0.11
    ethyl acetate 571.52
    n-propanol 238.41
    acetone 704.57
    n-butanol 188.85
    acetonitrile 311.07
    DMF 1052.86
    toluene 211.4
    isobutanol 156.32
    1,4-dioxane 402.89
    methyl acetate 488.94
    THF 860.02
    2-butanone 613.71
    n-pentanol 115.7
    sec-butanol 170.66
    n-hexane 2.96
    ethylene glycol 29.38
    NMP 1238.89
    cyclohexane 18.2
    DMSO 1033.7
    n-butyl acetate 223.85
    n-octanol 29.33
    chloroform 916.88
    n-propyl acetate 256.44
    acetic acid 307.15
    dichloromethane 1256.17
    cyclohexanone 1028.65
    propylene glycol 56.54
    isopropyl acetate 330.91
    DMAc 964.68
    2-ethoxyethanol 277.09
    isopentanol 164.81
    n-heptane 1.54
    ethyl formate 247.65
    1,2-dichloroethane 1227.07
    n-hexanol 75.36
    2-methoxyethanol 487.58
    isobutyl acetate 140.74
    tetrachloromethane 120.45
    n-pentyl acetate 168.78
    transcutol 536.82
    n-heptanol 42.05
    ethylbenzene 71.67
    MIBK 251.84
    2-propoxyethanol 224.03
    tert-butanol 199.16
    MTBE 184.41
    2-butoxyethanol 150.07
    propionic acid 287.52
    o-xylene 118.4
    formic acid 83.02
    diethyl ether 186.06
    m-xylene 104.98
    p-xylene 99.56
    chlorobenzene 385.53
    dimethyl carbonate 206.85
    n-octane 1.49
    formamide 256.2
    cyclopentanone 1304.9
    2-pentanone 475.29
    anisole 184.26
    cyclopentyl methyl ether 374.74
    gamma-butyrolactone 1342.58
    1-methoxy-2-propanol 351.19
    pyridine 776.6
    3-pentanone 362.92
    furfural 830.91
    n-dodecane 1.56
    diethylene glycol 161.49
    diisopropyl ether 44.82
    tert-amyl alcohol 168.78
    acetylacetone 650.75
    n-hexadecane 1.92
    acetophenone 261.15
    methyl propionate 488.31
    isopentyl acetate 205.24
    trichloroethylene 1860.92
    n-nonanol 30.24
    cyclohexanol 243.21
    benzyl alcohol 198.88
    2-ethylhexanol 47.4
    isooctanol 39.9
    dipropyl ether 44.02
    1,2-dichlorobenzene 344.86
    ethyl lactate 122.96
    propylene carbonate 586.14
    n-methylformamide 475.32
    2-pentanol 105.58
    n-pentane 3.36
    1-propoxy-2-propanol 147.02
    1-methoxy-2-propyl acetate 258.32
    2-(2-methoxypropoxy) propanol 117.4
    mesitylene 56.97
    ε-caprolactone 770.73
    p-cymene 34.34
    epichlorohydrin 1472.92
    1,1,1-trichloroethane 695.82
    2-aminoethanol 98.89
    morpholine-4-carbaldehyde 669.47
    sulfolane 1567.1
    2,2,4-trimethylpentane 5.42
    2-methyltetrahydrofuran 584.3
    n-hexyl acetate 147.87
    isooctane 3.47
    2-(2-butoxyethoxy)ethanol 159.77
    sec-butyl acetate 175.75
    tert-butyl acetate 310.97
    decalin 10.77
    glycerin 100.3
    diglyme 394.98
    acrylic acid 252.57
    isopropyl myristate 45.01
    n-butyric acid 458.53
    acetyl acetate 320.6
    di(2-ethylhexyl) phthalate 56.91
    ethyl propionate 237.48
    nitromethane 788.22
    1,2-diethoxyethane 178.58
    benzonitrile 272.1
    trioctyl phosphate 36.44
    1-bromopropane 334.9
    gamma-valerolactone 1311.52
    n-decanol 20.5
    triethyl phosphate 73.14
    4-methyl-2-pentanol 59.88
    propionitrile 296.6
    vinylene carbonate 453.61
    1,1,2-trichlorotrifluoroethane 689.73
    DMS 202.42
    cumene 41.21
    2-octanol 29.76
    2-hexanone 221.63
    octyl acetate 60.15
    limonene 52.7
    1,2-dimethoxyethane 411.89
    ethyl orthosilicate 64.31
    tributyl phosphate 49.89
    diacetone alcohol 348.65
    N,N-dimethylaniline 103.43
    acrylonitrile 437.68
    aniline 306.75
    1,3-propanediol 191.37
    bromobenzene 378.04
    dibromomethane 678.25
    1,1,2,2-tetrachloroethane 1357.78
    2-methyl-cyclohexyl acetate 118.25
    tetrabutyl urea 71.37
    diisobutyl methanol 29.75
    2-phenylethanol 142.22
    styrene 107.65
    dioctyl adipate 84.99
    dimethyl sulfate 381.63
    ethyl butyrate 146.1
    methyl lactate 202.99
    butyl lactate 130.08
    diethyl carbonate 97.02
    propanediol butyl ether 102.6
    triethyl orthoformate 87.37
    p-tert-butyltoluene 31.82
    methyl 4-tert-butylbenzoate 156.24
    morpholine 648.31
    tert-butylamine 85.36
    n-dodecanol 15.05
    dimethoxymethane 456.62
    ethylene carbonate 397.99
    cyrene 193.67
    2-ethoxyethyl acetate 263.95
    2-ethylhexyl acetate 146.9
    1,2,4-trichlorobenzene 424.01
    4-methylpyridine 623.01
    dibutyl ether 44.42
    2,6-dimethyl-4-heptanol 29.75
    DEF 576.15
    dimethyl isosorbide 268.2
    tetrachloroethylene 764.77
    eugenol 145.03
    triacetin 174.91
    span 80 96.4
    1,4-butanediol 73.66
    1,1-dichloroethane 772.72
    2-methyl-1-pentanol 118.61
    methyl formate 307.99
    2-methyl-1-butanol 162.43
    n-decane 2.52
    butyronitrile 248.11
    3,7-dimethyl-1-octanol 39.45
    1-chlorooctane 24.59
    1-chlorotetradecane 8.92
    n-nonane 2.02
    undecane 1.91
    tert-butylcyclohexane 7.41
    cyclooctane 3.69
    cyclopentanol 314.42
    tetrahydropyran 504.17
    tert-amyl methyl ether 147.68
    2,5,8-trioxanonane 215.4
    1-hexene 26.78
    2-isopropoxyethanol 181.7
    2,2,2-trifluoroethanol 150.67
    methyl butyrate 341.62

    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