alpha-Agarofuran

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  • Identifiers

    CAS number
    5956-12-7

    Molecular formula
    C15H24O

    SMILES
    CC1=CCC[C@@]2([C@]13C[C@@H](CC2)C(O3)(C)C)C

    Retention indicies (RI)

    • DB5: 1545.0

  • Odor profile

    Woody 73.82%
    Green 54.82%
    Herbal 45.65%
    Fresh 44.79%
    Spicy 44.35%
    Fruity 44.11%
    Earthy 43.46%
    Camphoreous 43.42%
    Sweet 41.7%
    Amber 40.81%

    Scent© AI

  • Properties

    XLogP3-AA
    3.0

    Molecular weight
    220.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    275°C

    Flash point est.
    140.47 ˚C

  • Synonyms

    • alpha-Agarofuran
    • SCHEMBL17627627
    • (1R,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene

  • Applications

    Alpha-agarofuran (CAS 5956-12-7) is a natural sesquiterpene found in agarwood and some Celastraceae species; in practice it is used as an analytical reference in aroma/essential-oil profiling (GC-MS, LC-MS) for authentication and standardization of agarwood products, investigated as a warm woody odorant for fragrance formulation, employed as a structural scaffold in medicinal and natural-product chemistry (notably dihydro-agarofuran derivatives) with reported preclinical activities such as P-glycoprotein modulation/multidrug-resistance reversal, insect antifeedant effects, and antimicrobial/antiparasitic actions, and it is applied in biotransformation studies, semisynthetic derivatization, and as a biomarker for raw-material traceability.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 137.73
    methanol 135.46
    isopropanol 147.22
    water 2.66
    ethyl acetate 363.58
    n-propanol 173.48
    acetone 385.68
    n-butanol 178.01
    acetonitrile 254.67
    DMF 560.65
    toluene 619.87
    isobutanol 166.27
    1,4-dioxane 629.48
    methyl acetate 400.17
    THF 804.45
    2-butanone 448.43
    n-pentanol 140.92
    sec-butanol 158.85
    n-hexane 63.73
    ethylene glycol 53.31
    NMP 649.87
    cyclohexane 138.42
    DMSO 281.28
    n-butyl acetate 380.17
    n-octanol 200.62
    chloroform 1358.57
    n-propyl acetate 300.62
    acetic acid 140.75
    dichloromethane 1044.21
    cyclohexanone 776.08
    propylene glycol 71.1
    isopropyl acetate 313.31
    DMAc 603.4
    2-ethoxyethanol 219.41
    isopentanol 180.65
    n-heptane 79.87
    ethyl formate 249.82
    1,2-dichloroethane 542.06
    n-hexanol 237.04
    2-methoxyethanol 299.83
    isobutyl acetate 279.77
    tetrachloromethane 327.89
    n-pentyl acetate 370.39
    transcutol 490.32
    n-heptanol 191.37
    ethylbenzene 383.85
    MIBK 298.02
    2-propoxyethanol 382.73
    tert-butanol 168.08
    MTBE 263.6
    2-butoxyethanol 287.79
    propionic acid 202.34
    o-xylene 450.22
    formic acid 48.0
    diethyl ether 278.49
    m-xylene 504.5
    p-xylene 500.91
    chlorobenzene 609.46
    dimethyl carbonate 253.91
    n-octane 49.19
    formamide 92.48
    cyclopentanone 820.92
    2-pentanone 365.91
    anisole 501.53
    cyclopentyl methyl ether 481.51
    gamma-butyrolactone 757.8
    1-methoxy-2-propanol 255.3
    pyridine 660.66
    3-pentanone 380.18
    furfural 726.52
    n-dodecane 49.54
    diethylene glycol 249.65
    diisopropyl ether 167.76
    tert-amyl alcohol 165.53
    acetylacetone 485.86
    n-hexadecane 57.4
    acetophenone 473.76
    methyl propionate 362.4
    isopentyl acetate 402.51
    trichloroethylene 1074.5
    n-nonanol 187.38
    cyclohexanol 273.53
    benzyl alcohol 320.38
    2-ethylhexanol 208.18
    isooctanol 171.98
    dipropyl ether 252.11
    1,2-dichlorobenzene 648.73
    ethyl lactate 186.87
    propylene carbonate 482.66
    n-methylformamide 231.77
    2-pentanol 147.13
    n-pentane 65.33
    1-propoxy-2-propanol 287.82
    1-methoxy-2-propyl acetate 456.11
    2-(2-methoxypropoxy) propanol 295.85
    mesitylene 363.45
    ε-caprolactone 641.12
    p-cymene 282.96
    epichlorohydrin 699.29
    1,1,1-trichloroethane 648.87
    2-aminoethanol 100.81
    morpholine-4-carbaldehyde 758.17
    sulfolane 677.2
    2,2,4-trimethylpentane 55.4
    2-methyltetrahydrofuran 547.63
    n-hexyl acetate 458.47
    isooctane 53.64
    2-(2-butoxyethoxy)ethanol 313.68
    sec-butyl acetate 274.26
    tert-butyl acetate 332.17
    decalin 112.02
    glycerin 102.09
    diglyme 601.16
    acrylic acid 194.81
    isopropyl myristate 240.39
    n-butyric acid 255.16
    acetyl acetate 351.8
    di(2-ethylhexyl) phthalate 221.38
    ethyl propionate 326.84
    nitromethane 353.53
    1,2-diethoxyethane 300.24
    benzonitrile 543.0
    trioctyl phosphate 172.3
    1-bromopropane 367.29
    gamma-valerolactone 938.8
    n-decanol 148.38
    triethyl phosphate 223.12
    4-methyl-2-pentanol 133.36
    propionitrile 293.48
    vinylene carbonate 559.28
    1,1,2-trichlorotrifluoroethane 427.74
    DMS 491.71
    cumene 287.13
    2-octanol 164.3
    2-hexanone 315.11
    octyl acetate 276.63
    limonene 296.22
    1,2-dimethoxyethane 460.33
    ethyl orthosilicate 207.57
    tributyl phosphate 202.93
    diacetone alcohol 264.48
    N,N-dimethylaniline 377.51
    acrylonitrile 356.62
    aniline 378.67
    1,3-propanediol 138.87
    bromobenzene 761.1
    dibromomethane 707.62
    1,1,2,2-tetrachloroethane 836.34
    2-methyl-cyclohexyl acetate 338.61
    tetrabutyl urea 248.74
    diisobutyl methanol 152.88
    2-phenylethanol 373.49
    styrene 416.59
    dioctyl adipate 297.56
    dimethyl sulfate 350.53
    ethyl butyrate 324.74
    methyl lactate 197.38
    butyl lactate 251.09
    diethyl carbonate 266.4
    propanediol butyl ether 225.07
    triethyl orthoformate 264.47
    p-tert-butyltoluene 270.3
    methyl 4-tert-butylbenzoate 424.59
    morpholine 534.54
    tert-butylamine 142.91
    n-dodecanol 122.98
    dimethoxymethane 443.38
    ethylene carbonate 456.56
    cyrene 315.39
    2-ethoxyethyl acetate 430.97
    2-ethylhexyl acetate 388.0
    1,2,4-trichlorobenzene 693.33
    4-methylpyridine 746.85
    dibutyl ether 227.93
    2,6-dimethyl-4-heptanol 152.88
    DEF 419.08
    dimethyl isosorbide 537.5
    tetrachloroethylene 570.15
    eugenol 373.2
    triacetin 463.26
    span 80 267.87
    1,4-butanediol 86.7
    1,1-dichloroethane 567.57
    2-methyl-1-pentanol 156.66
    methyl formate 231.49
    2-methyl-1-butanol 179.95
    n-decane 72.76
    butyronitrile 281.4
    3,7-dimethyl-1-octanol 202.29
    1-chlorooctane 201.77
    1-chlorotetradecane 105.87
    n-nonane 68.1
    undecane 58.03
    tert-butylcyclohexane 97.14
    cyclooctane 86.91
    cyclopentanol 275.37
    tetrahydropyran 550.17
    tert-amyl methyl ether 239.72
    2,5,8-trioxanonane 446.88
    1-hexene 147.38
    2-isopropoxyethanol 198.4
    2,2,2-trifluoroethanol 115.54
    methyl butyrate 365.8

    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
Amyris 1 8015-65-4 Amyris balsamifera L., fam. Rutaceae 1.0%
Amyris 2 8015-65-4 Amyris balsamifera L., fam. Rutaceae 0.5%
Vetiver (Haiti) 84238-29-9 Vetiveria zizanioides Stapf, fam. Poaceae (Gramineae) 0.1%
Corymbia maculata (Cuba) Corymbia maculata (Hook.) K.D. Hill & L.A.S. Johnson, fam. Myrtaceae 0.01%
Philodendron imbe root (Brazil) Plidodendron imbe Schott, fam. Araceae 0.8%