Embelin

Overview IFRA Request a quote

  • Identifiers

    CAS number
    550-24-3

    Molecular formula
    C17H26O4

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

    Safety labels

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Fatty 35.89%
    Odorless 31.08%
    Waxy 30.66%
    Lactonic 29.4%
    Milky 28.41%
    Spicy 27.27%
    Sweet 26.21%
    Dairy 25.23%
    Citrus 23.43%
    Creamy 23.25%

     

    Flavor
    Herbal 40.92%
    Bitter 27.51%
    Celery 24.0%
    Lovage 22.06%
    Woody 21.73%
    Outdoor 21.59%
    Cedarleaf 20.26%
    Odorless 20.04%
    Leaves 19.82%
    Slightly waxy 19.8%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.4

    pKa est.
    7.83 (neutral)

    Molecular weight
    294.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    421°C

    Flash point

    • 191.37 ˚C est.

  • Synonyms

    • EMBELIN
    • 550-24-3
    • Embelic acid
    • Emberine
    • 2,5-Dihydroxy-3-undecyl-1,4-benzoquinone
    • 2,5-Dihydroxy-3-undecyl-p-benzoquinone
    • 2,5-Dihydroxy-3-undecyl-2,5-cyclohexadiene-1,4-dione
    • SHC6U8F5ER
    • CHEBI:4778
    • p-Benzoquinone, 2,5-dihydroxy-3-undecyl-
    • DTXSID80203537
    • NSC-91874
    • RefChem:136587
    • DTXCID10126028
    • 208-979-8
    • 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
    • MFCD00016369
    • NSC91874
    • SR-01000597536
    • EINECS 208-979-8
    • UNII-SHC6U8F5ER
    • NSC 91874
    • BRN 1885786
    • Embelin (Standard)
    • 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-undecyl-
    • Spectrum_001513
    • Tocris-2156
    • SpecPlus_000501
    • EMBELIN [MI]
    • Spectrum3_001931
    • Spectrum4_001760
    • Spectrum5_000620
    • BSPBio_003531
    • KBioGR_002240
    • KBioSS_001993
    • 4-08-00-02769 (Beilstein Handbook Reference)
    • MLS000563189
    • BIDD:ER0529
    • DivK1c_006597
    • SCHEMBL148744
    • SPECTRUM1504074
    • CHEMBL221137
    • orb1300727
    • GTPL11209
    • KBio1_001541
    • KBio2_001993
    • KBio2_004561
    • KBio2_007129
    • KBio3_002783
    • GLXC-07476
    • HMS1922B07
    • HMS2271A03
    • HMS3268N13
    • HMS3413I11
    • HMS3652J16
    • HMS3677I11
    • HMS5085N10
    • TNP00137
    • BDBM50078850
    • CCG-39906
    • EBC-17048
    • Embelin, >=98% (HPLC), powder
    • HSCI1_000123
    • HY-17473R
    • MSK165648
    • SBB005949
    • AKOS016010144
    • CS-1879
    • FE67636
    • p-Benzoquinone,5-dihydroxy-3-undecyl-
    • SDCCGMLS-0066817.P001
    • 2,4-dione, 2,5-dihydroxy-3-undecyl-
    • NCGC00017248-01
    • NCGC00017248-02
    • NCGC00017248-03
    • NCGC00017248-04
    • NCGC00017248-05
    • NCGC00017248-06
    • NCGC00017248-07
    • NCGC00017248-08
    • NCGC00017248-10
    • NCGC00025359-01
    • NCGC00025359-02
    • NCGC00025359-03
    • NCGC00025359-04
    • NCGC00025359-05
    • AC-34763
    • AS-55903
    • BP-25395
    • DA-52867
    • HY-17473
    • NCI60_042031
    • SMR000470851
    • ST057212
    • SY064447
    • 2,5-Dihydroxy-3-undecyl-[1,4]benzoquinone
    • NS00010319
    • S7025
    • SW219508-1
    • AC-542/20644009
    • AM-573/20891001
    • SR-01000597536-1
    • SR-01000597536-3
    • Q27068169
    • Embelic acid;2,5-Dihydroxy-3-undecyl-1,4-benzoquinone
    • NCGC00017248-12!2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
    • Embelin2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione; Emberine; 2,5-Dihydroxy-3-undecyl-1,4-benzoquinone
    • 550-24-3

  • Applications

    Embelin, CAS 550-24-3, is a natural bioactive compound widely studied in pharmaceutical and biological research as a lead for drug discovery and apoptosis modulation, including investigation of XIAP inhibition; it is used as a synthetic intermediate for preparing benzoquinone derivatives bearing a long alkyl side chain; it serves as a reference standard for analytical quantification of embelin in plant extracts by HPLC; it has been evaluated for antioxidant activity and is considered a potential functional additive in certain formulations; it may act as a building block in polymer synthesis for selected applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 224.07
    methanol 267.98
    isopropanol 139.67
    water 0.08
    ethyl acetate 250.21
    n-propanol 218.07
    acetone 407.65
    n-butanol 162.1
    acetonitrile 119.92
    DMF 861.55
    toluene 91.69
    isobutanol 125.84
    1,4-dioxane 174.66
    methyl acetate 233.25
    THF 530.67
    2-butanone 366.05
    n-pentanol 98.25
    sec-butanol 143.75
    n-hexane 2.99
    ethylene glycol 20.34
    NMP 848.9
    cyclohexane 8.43
    DMSO 882.17
    n-butyl acetate 153.13
    n-octanol 25.6
    chloroform 271.49
    n-propyl acetate 144.42
    acetic acid 154.02
    dichloromethane 360.27
    cyclohexanone 509.58
    propylene glycol 51.45
    isopropyl acetate 177.73
    DMAc 782.27
    2-ethoxyethanol 200.54
    isopentanol 135.81
    n-heptane 1.42
    ethyl formate 109.32
    1,2-dichloroethane 451.24
    n-hexanol 71.55
    2-methoxyethanol 358.85
    isobutyl acetate 90.91
    tetrachloromethane 39.7
    n-pentyl acetate 109.98
    transcutol 376.14
    n-heptanol 38.8
    ethylbenzene 42.21
    MIBK 170.97
    2-propoxyethanol 189.4
    tert-butanol 170.58
    MTBE 139.47
    2-butoxyethanol 119.35
    propionic acid 175.45
    o-xylene 62.42
    formic acid 50.31
    diethyl ether 116.32
    m-xylene 56.85
    p-xylene 54.08
    chlorobenzene 148.32
    dimethyl carbonate 106.57
    n-octane 1.4
    formamide 144.26
    cyclopentanone 739.14
    2-pentanone 294.13
    anisole 101.95
    cyclopentyl methyl ether 232.01
    gamma-butyrolactone 704.69
    1-methoxy-2-propanol 289.47
    pyridine 317.95
    3-pentanone 208.55
    furfural 396.59
    n-dodecane 1.4
    diethylene glycol 122.18
    diisopropyl ether 35.1
    tert-amyl alcohol 152.48
    acetylacetone 357.98
    n-hexadecane 1.66
    acetophenone 144.27
    methyl propionate 254.89
    isopentyl acetate 146.58
    trichloroethylene 666.27
    n-nonanol 26.22
    cyclohexanol 153.82
    benzyl alcohol 112.96
    2-ethylhexanol 41.25
    isooctanol 35.19
    dipropyl ether 35.43
    1,2-dichlorobenzene 140.92
    ethyl lactate 78.99
    propylene carbonate 288.03
    n-methylformamide 322.43
    2-pentanol 96.15
    n-pentane 3.04
    1-propoxy-2-propanol 127.12
    1-methoxy-2-propyl acetate 182.18
    2-(2-methoxypropoxy) propanol 95.8
    mesitylene 34.69
    ε-caprolactone 380.51
    p-cymene 23.61
    epichlorohydrin 707.48
    1,1,1-trichloroethane 253.45
    2-aminoethanol 91.15
    morpholine-4-carbaldehyde 404.78
    sulfolane 1028.43
    2,2,4-trimethylpentane 4.5
    2-methyltetrahydrofuran 326.59
    n-hexyl acetate 103.13
    isooctane 3.11
    2-(2-butoxyethoxy)ethanol 133.2
    sec-butyl acetate 106.68
    tert-butyl acetate 195.77
    decalin 7.33
    glycerin 77.16
    diglyme 271.03
    acrylic acid 134.61
    isopropyl myristate 35.16
    n-butyric acid 258.89
    acetyl acetate 133.65
    di(2-ethylhexyl) phthalate 40.33
    ethyl propionate 133.29
    nitromethane 349.56
    1,2-diethoxyethane 127.49
    benzonitrile 125.9
    trioctyl phosphate 28.17
    1-bromopropane 152.83
    gamma-valerolactone 702.3
    n-decanol 18.8
    triethyl phosphate 46.88
    4-methyl-2-pentanol 54.81
    propionitrile 145.72
    vinylene carbonate 205.48
    1,1,2-trichlorotrifluoroethane 347.78
    DMS 119.94
    cumene 27.96
    2-octanol 27.41
    2-hexanone 149.64
    octyl acetate 45.77
    limonene 36.5
    1,2-dimethoxyethane 263.25
    ethyl orthosilicate 42.95
    tributyl phosphate 36.89
    diacetone alcohol 258.84
    N,N-dimethylaniline 69.77
    acrylonitrile 202.37
    aniline 149.75
    1,3-propanediol 153.25
    bromobenzene 137.48
    dibromomethane 217.92
    1,1,2,2-tetrachloroethane 531.38
    2-methyl-cyclohexyl acetate 81.15
    tetrabutyl urea 53.74
    diisobutyl methanol 25.88
    2-phenylethanol 94.7
    styrene 56.17
    dioctyl adipate 57.85
    dimethyl sulfate 223.53
    ethyl butyrate 91.58
    methyl lactate 129.09
    butyl lactate 97.61
    diethyl carbonate 56.99
    propanediol butyl ether 88.63
    triethyl orthoformate 58.35
    p-tert-butyltoluene 23.14
    methyl 4-tert-butylbenzoate 109.39
    morpholine 326.56
    tert-butylamine 76.67
    n-dodecanol 14.17
    dimethoxymethane 315.53
    ethylene carbonate 175.59
    cyrene 134.71
    2-ethoxyethyl acetate 163.63
    2-ethylhexyl acetate 104.55
    1,2,4-trichlorobenzene 182.85
    4-methylpyridine 295.09
    dibutyl ether 35.82
    2,6-dimethyl-4-heptanol 25.88
    DEF 344.0
    dimethyl isosorbide 195.83
    tetrachloroethylene 291.31
    eugenol 98.18
    triacetin 110.79
    span 80 76.45
    1,4-butanediol 57.38
    1,1-dichloroethane 286.04
    2-methyl-1-pentanol 95.93
    methyl formate 162.27
    2-methyl-1-butanol 135.93
    n-decane 2.25
    butyronitrile 125.5
    3,7-dimethyl-1-octanol 34.04
    1-chlorooctane 18.29
    1-chlorotetradecane 7.05
    n-nonane 1.8
    undecane 1.74
    tert-butylcyclohexane 5.86
    cyclooctane 2.47
    cyclopentanol 204.54
    tetrahydropyran 242.34
    tert-amyl methyl ether 119.11
    2,5,8-trioxanonane 158.56
    1-hexene 23.75
    2-isopropoxyethanol 139.83
    2,2,2-trifluoroethanol 67.91
    methyl butyrate 180.46

    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