Ambrosin

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  • Identifiers

    CAS number
    509-93-3

    Molecular formula
    C15H18O3

    SMILES
    C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C

    Safety labels

  • Odor profile

    Fragrance
    Spicy 38.91%
    Woody 35.66%
    Nutty 32.26%
    Sweet 30.38%
    Burnt 29.42%
    Mint 28.2%
    Caramellic 27.23%
    Odorless 25.88%
    Tobacco 24.96%
    Phenolic 21.16%

     

    Flavor
    Bitter 88.38%
    Lovage 20.44%
    Cedarleaf 20.25%
    Basil 19.5%
    Fenugreek 19.36%
    Nitrile 18.84%
    Ripe apricot 18.8%
    Leaves 18.72%
    Red fruit 18.68%
    Seedy 18.43%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    6.83 (neutral)

    Molecular weight
    246.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    498°C

    Flash point

    • 158.54 ˚C est.

  • Synonyms

    • Ambrosin
    • 509-93-3
    • 6XI048644B
    • DTXSID60877831
    • NSC-85235
    • 3,3a,4,5,6,6a,9a,9b-Octahydro-6,9a-dimethyl-3-methyleneazuleno(4,5b)furan-2,9-dione
    • (3aS,6S,6aR,9aR,9bR)-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione
    • (3aS,6S,6aR,9aR,9bR)-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,9b-hexahydroazuleno(8,7-b)furan-2,9-dione
    • RefChem:915654
    • DTXCID401015898
    • (3aS,6S,6aR,9aR,9bR)-6,9a-dimethyl-3-methylene-3a,4,5,6,6a,9b-hexahydroazuleno(8,7-b)furan-2,9-dione
    • (+/-)-Ambrosin
    • Ambrosin, (+/-)-
    • Ambrosin (+/-)-form [MI]
    • QE9HO4LN0U
    • CCRIS 4137
    • NSC 85235
    • 64813-79-2
    • Azuleno(4,5-b)furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6,9a-dimethyl-3-methylene-, (3aS,6S,6aR,9aR,9bR)-rel-
    • UNII-QE9HO4LN0U
    • UNII-6XI048644B
    • AMBROSIN [MI]
    • CHEBI:2629
    • CHEMBL115843
    • MEGxp0_001652
    • orb1740307
    • SCHEMBL3463663
    • ACon0_000311
    • ACon1_002230
    • 10alphaH-Ambrosa-2,11(13)-dien-12-oic acid, 6beta-hydroxy-4-oxo-, gamma-lactone
    • NCGC00179698-01
    • Azuleno(4,5-b)furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6,9a-dimethyl-3-methylene-, (3aS-(3aalpha,6beta,6aalpha,9abeta,9balpha))-
    • NS00094762
    • C09292
    • Q27105752
    • 6beta-Hydroxy-4-oxo-10alphaH-ambrosa-2,11(13)-dien-12-oic acid gamma-lactone
    • (3aS,6S,6aR,9aR,9bR)-6,9a-Dimethyl-3-methylidene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione
    • AZULENO(4,5-B)FURAN-2,9-DIONE, 3,3A,4,5,6,6A,9A,9B-OCTAHYDRO-6,9A-DIMETHYL-3-METHYLENE-, (3AS,6S,6AR,9AR,9BR)-
    • 509-93-3

  • Applications

    Ambrosin (CAS 509-93-3) is a natural compound primarily used as an intermediate in organic synthesis and as a reference compound in chemical research. Practical applications span several sectors: as a building block for other organic compounds in chemical manufacturing; studied for antioxidant and antimicrobial activity with potential in cosmetics and personal care formulations; may serve as a functional additive in coatings and inks or as an additive for plastics and polymers; explored as a starting point for pharmaceutical synthesis or related materials chemistry; and evaluated in agricultural research as a precursor for bioactive or agrochemical-related compounds, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 67.02
    methanol 121.69
    isopropanol 96.43
    water 0.93
    ethyl acetate 156.49
    n-propanol 85.91
    acetone 222.87
    n-butanol 96.15
    acetonitrile 118.83
    DMF 451.3
    toluene 301.27
    isobutanol 78.27
    1,4-dioxane 322.13
    methyl acetate 193.83
    THF 568.34
    2-butanone 253.68
    n-pentanol 55.82
    sec-butanol 71.14
    n-hexane 1.74
    ethylene glycol 30.71
    NMP 389.8
    cyclohexane 8.89
    DMSO 291.44
    n-butyl acetate 112.61
    n-octanol 29.05
    chloroform 737.8
    n-propyl acetate 104.31
    acetic acid 120.62
    dichloromethane 625.0
    cyclohexanone 398.02
    propylene glycol 30.83
    isopropyl acetate 133.06
    DMAc 304.14
    2-ethoxyethanol 117.48
    isopentanol 110.99
    n-heptane 2.06
    ethyl formate 129.73
    1,2-dichloroethane 333.25
    n-hexanol 74.79
    2-methoxyethanol 209.5
    isobutyl acetate 85.15
    tetrachloromethane 80.8
    n-pentyl acetate 87.49
    transcutol 309.11
    n-heptanol 42.18
    ethylbenzene 85.4
    MIBK 136.67
    2-propoxyethanol 172.01
    tert-butanol 111.39
    MTBE 74.34
    2-butoxyethanol 105.12
    propionic acid 104.06
    o-xylene 135.13
    formic acid 69.81
    diethyl ether 71.82
    m-xylene 167.85
    p-xylene 115.41
    chlorobenzene 306.85
    dimethyl carbonate 135.16
    n-octane 1.42
    formamide 129.72
    cyclopentanone 516.15
    2-pentanone 193.2
    anisole 160.31
    cyclopentyl methyl ether 173.24
    gamma-butyrolactone 503.4
    1-methoxy-2-propanol 175.32
    pyridine 446.32
    3-pentanone 150.05
    furfural 425.3
    n-dodecane 2.1
    diethylene glycol 160.75
    diisopropyl ether 35.15
    tert-amyl alcohol 72.23
    acetylacetone 244.01
    n-hexadecane 2.57
    acetophenone 181.32
    methyl propionate 155.8
    isopentyl acetate 120.88
    trichloroethylene 724.46
    n-nonanol 30.66
    cyclohexanol 118.57
    benzyl alcohol 168.68
    2-ethylhexanol 44.2
    isooctanol 40.38
    dipropyl ether 33.91
    1,2-dichlorobenzene 243.02
    ethyl lactate 71.13
    propylene carbonate 247.23
    n-methylformamide 195.34
    2-pentanol 61.39
    n-pentane 2.9
    1-propoxy-2-propanol 106.22
    1-methoxy-2-propyl acetate 154.51
    2-(2-methoxypropoxy) propanol 106.68
    mesitylene 85.02
    ε-caprolactone 280.36
    p-cymene 46.7
    epichlorohydrin 543.63
    1,1,1-trichloroethane 273.5
    2-aminoethanol 51.59
    morpholine-4-carbaldehyde 391.77
    sulfolane 435.75
    2,2,4-trimethylpentane 4.18
    2-methyltetrahydrofuran 256.98
    n-hexyl acetate 97.95
    isooctane 4.66
    2-(2-butoxyethoxy)ethanol 125.91
    sec-butyl acetate 85.66
    tert-butyl acetate 124.14
    decalin 7.86
    glycerin 72.87
    diglyme 243.16
    acrylic acid 120.9
    isopropyl myristate 43.75
    n-butyric acid 155.92
    acetyl acetate 143.07
    di(2-ethylhexyl) phthalate 67.33
    ethyl propionate 96.83
    nitromethane 251.05
    1,2-diethoxyethane 90.92
    benzonitrile 253.54
    trioctyl phosphate 42.39
    1-bromopropane 121.87
    gamma-valerolactone 493.83
    n-decanol 23.59
    triethyl phosphate 55.84
    4-methyl-2-pentanol 56.38
    propionitrile 132.46
    vinylene carbonate 268.36
    1,1,2-trichlorotrifluoroethane 254.01
    DMS 148.18
    cumene 54.3
    2-octanol 27.34
    2-hexanone 110.9
    octyl acetate 53.27
    limonene 48.31
    1,2-dimethoxyethane 195.36
    ethyl orthosilicate 51.78
    tributyl phosphate 49.35
    diacetone alcohol 144.35
    N,N-dimethylaniline 101.49
    acrylonitrile 210.48
    aniline 239.58
    1,3-propanediol 104.4
    bromobenzene 324.74
    dibromomethane 346.54
    1,1,2,2-tetrachloroethane 465.77
    2-methyl-cyclohexyl acetate 87.22
    tetrabutyl urea 62.76
    diisobutyl methanol 35.12
    2-phenylethanol 153.59
    styrene 106.74
    dioctyl adipate 67.29
    dimethyl sulfate 205.51
    ethyl butyrate 83.54
    methyl lactate 104.85
    butyl lactate 77.44
    diethyl carbonate 71.54
    propanediol butyl ether 80.45
    triethyl orthoformate 62.81
    p-tert-butyltoluene 42.74
    methyl 4-tert-butylbenzoate 123.52
    morpholine 290.72
    tert-butylamine 53.01
    n-dodecanol 18.6
    dimethoxymethane 254.04
    ethylene carbonate 218.49
    cyrene 150.62
    2-ethoxyethyl acetate 137.99
    2-ethylhexyl acetate 93.31
    1,2,4-trichlorobenzene 288.56
    4-methylpyridine 446.11
    dibutyl ether 28.84
    2,6-dimethyl-4-heptanol 35.12
    DEF 162.55
    dimethyl isosorbide 201.24
    tetrachloroethylene 295.5
    eugenol 129.86
    triacetin 117.04
    span 80 82.07
    1,4-butanediol 42.44
    1,1-dichloroethane 302.72
    2-methyl-1-pentanol 66.37
    methyl formate 192.09
    2-methyl-1-butanol 82.59
    n-decane 3.0
    butyronitrile 123.49
    3,7-dimethyl-1-octanol 39.35
    1-chlorooctane 19.11
    1-chlorotetradecane 9.77
    n-nonane 2.14
    undecane 2.47
    tert-butylcyclohexane 6.54
    cyclooctane 3.38
    cyclopentanol 133.07
    tetrahydropyran 231.6
    tert-amyl methyl ether 55.17
    2,5,8-trioxanonane 168.55
    1-hexene 12.27
    2-isopropoxyethanol 93.45
    2,2,2-trifluoroethanol 84.25
    methyl butyrate 124.86

    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