Ferutinin

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  • Identifiers

    CAS number
    41743-44-6

    Molecular formula
    C22H30O4

    SMILES
    CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 39.67%
    Herbal 37.18%
    Balsamic 35.63%
    Spicy 33.48%
    Mint 32.93%
    Fresh 29.54%
    Odorless 29.36%
    Woody 28.65%
    Cooling 25.87%
    Animal 24.77%

     

    Flavor
    Bitter 72.66%
    Herbal 26.16%
    Minty 24.51%
    Odorless 22.4%
    Cedarleaf 21.83%
    Heather 20.49%
    Lovage 20.46%
    Sweet-like 20.29%
    Broom 20.27%
    Parsley 20.13%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    7.93 (neutral)

    Molecular weight
    358.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    539°C

    Flash point

    • 175.57 ˚C est.

  • Synonyms

    • Ferutinin
    • 41743-44-6
    • Jaeschkeanadiol p-hydroxybenzoate
    • 4-Oxy-6-(4-oxybezoyloxy)dauc-8,9-en
    • [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
    • ((3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate
    • RefChem:526218
    • Ferutinine
    • Tefestrol
    • (3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate
    • Benzoic acid, 4-hydroxy-, (3R,3aS,4S,8aR)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-4-azulenyl ester
    • Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-4-azulenyl ester, (3R-(3alpha,3abeta,4beta,8aalpha))-
    • DTXSID20961947
    • From Ferula tingiatana
    • 4mg7
    • Jaeschkeanadiol salicylate
    • CHEMBL465040
    • Ferutinin, >=98% (HPLC)
    • SCHEMBL12512403
    • CHEBI:230617
    • Jaeschkeanadiol p-hydroxy benzoate
    • 3-Hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate
    • BDBM50539730
    • NSC606959
    • NSC-606959
    • DA-73340
    • HY-125703
    • CS-0093377
    • G91055
    • AJ-738/21233008
    • Q27452770
    • [(3S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
    • 41743-44-6

  • Applications

    Ferutinin (CAS 41743-44-6) is a natural product isolated from Ferula species and is of interest in pharmaceutical research as a potential lead compound for SAR studies; in cosmetics and personal care it may be viewed as a plant-derived fragrance ingredient or bioactive component; it can be used as an intermediate in organic synthesis; in academic and analytical settings it is used for natural product isolation, structure elucidation, and studies of plant metabolites; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 290.26
    methanol 429.8
    isopropanol 232.99
    water 0.26
    ethyl acetate 381.26
    n-propanol 297.21
    acetone 519.56
    n-butanol 222.3
    acetonitrile 175.17
    DMF 1349.09
    toluene 205.04
    isobutanol 199.7
    1,4-dioxane 774.87
    methyl acetate 304.74
    THF 1756.63
    2-butanone 373.72
    n-pentanol 129.77
    sec-butanol 177.56
    n-hexane 6.73
    ethylene glycol 45.21
    NMP 704.55
    cyclohexane 14.91
    DMSO 802.18
    n-butyl acetate 183.66
    n-octanol 79.31
    chloroform 843.31
    n-propyl acetate 182.28
    acetic acid 335.05
    dichloromethane 599.91
    cyclohexanone 550.04
    propylene glycol 110.8
    isopropyl acetate 275.07
    DMAc 864.2
    2-ethoxyethanol 311.92
    isopentanol 191.1
    n-heptane 5.76
    ethyl formate 163.45
    1,2-dichloroethane 387.27
    n-hexanol 161.32
    2-methoxyethanol 625.02
    isobutyl acetate 145.27
    tetrachloromethane 67.79
    n-pentyl acetate 157.8
    transcutol 1103.69
    n-heptanol 94.62
    ethylbenzene 76.38
    MIBK 251.9
    2-propoxyethanol 471.57
    tert-butanol 255.35
    MTBE 250.23
    2-butoxyethanol 247.36
    propionic acid 209.09
    o-xylene 102.59
    formic acid 157.33
    diethyl ether 300.67
    m-xylene 139.96
    p-xylene 93.08
    chlorobenzene 224.33
    dimethyl carbonate 302.25
    n-octane 3.1
    formamide 271.67
    cyclopentanone 801.13
    2-pentanone 355.92
    anisole 224.28
    cyclopentyl methyl ether 487.08
    gamma-butyrolactone 788.89
    1-methoxy-2-propanol 618.67
    pyridine 422.3
    3-pentanone 278.17
    furfural 524.46
    n-dodecane 3.17
    diethylene glycol 346.91
    diisopropyl ether 78.77
    tert-amyl alcohol 180.32
    acetylacetone 511.74
    n-hexadecane 3.81
    acetophenone 209.82
    methyl propionate 367.4
    isopentyl acetate 191.12
    trichloroethylene 824.2
    n-nonanol 77.97
    cyclohexanol 194.52
    benzyl alcohol 169.1
    2-ethylhexanol 82.87
    isooctanol 81.17
    dipropyl ether 114.26
    1,2-dichlorobenzene 216.55
    ethyl lactate 132.01
    propylene carbonate 355.5
    n-methylformamide 435.17
    2-pentanol 159.96
    n-pentane 8.06
    1-propoxy-2-propanol 280.61
    1-methoxy-2-propyl acetate 338.71
    2-(2-methoxypropoxy) propanol 234.39
    mesitylene 73.45
    ε-caprolactone 463.69
    p-cymene 45.19
    epichlorohydrin 937.08
    1,1,1-trichloroethane 323.4
    2-aminoethanol 150.78
    morpholine-4-carbaldehyde 847.97
    sulfolane 815.26
    2,2,4-trimethylpentane 7.62
    2-methyltetrahydrofuran 616.9
    n-hexyl acetate 206.92
    isooctane 6.84
    2-(2-butoxyethoxy)ethanol 346.21
    sec-butyl acetate 150.4
    tert-butyl acetate 300.26
    decalin 10.25
    glycerin 195.4
    diglyme 620.52
    acrylic acid 207.54
    isopropyl myristate 78.81
    n-butyric acid 293.12
    acetyl acetate 257.6
    di(2-ethylhexyl) phthalate 94.42
    ethyl propionate 188.1
    nitromethane 705.41
    1,2-diethoxyethane 280.58
    benzonitrile 175.45
    trioctyl phosphate 67.56
    1-bromopropane 185.88
    gamma-valerolactone 1045.44
    n-decanol 54.16
    triethyl phosphate 85.22
    4-methyl-2-pentanol 106.53
    propionitrile 175.95
    vinylene carbonate 359.06
    1,1,2-trichlorotrifluoroethane 525.51
    DMS 245.19
    cumene 48.95
    2-octanol 60.39
    2-hexanone 178.42
    octyl acetate 105.8
    limonene 65.01
    1,2-dimethoxyethane 533.7
    ethyl orthosilicate 81.68
    tributyl phosphate 76.29
    diacetone alcohol 326.15
    N,N-dimethylaniline 142.31
    acrylonitrile 244.35
    aniline 248.71
    1,3-propanediol 238.85
    bromobenzene 225.63
    dibromomethane 356.81
    1,1,2,2-tetrachloroethane 633.61
    2-methyl-cyclohexyl acetate 135.2
    tetrabutyl urea 100.86
    diisobutyl methanol 54.79
    2-phenylethanol 185.23
    styrene 92.56
    dioctyl adipate 121.58
    dimethyl sulfate 462.73
    ethyl butyrate 138.68
    methyl lactate 264.55
    butyl lactate 151.19
    diethyl carbonate 98.82
    propanediol butyl ether 227.42
    triethyl orthoformate 114.06
    p-tert-butyltoluene 47.01
    methyl 4-tert-butylbenzoate 208.57
    morpholine 921.59
    tert-butylamine 118.74
    n-dodecanol 38.18
    dimethoxymethane 974.44
    ethylene carbonate 308.6
    cyrene 243.25
    2-ethoxyethyl acetate 289.92
    2-ethylhexyl acetate 144.0
    1,2,4-trichlorobenzene 260.07
    4-methylpyridine 407.69
    dibutyl ether 82.55
    2,6-dimethyl-4-heptanol 54.79
    DEF 381.72
    dimethyl isosorbide 421.03
    tetrachloroethylene 353.05
    eugenol 194.42
    triacetin 260.46
    span 80 197.2
    1,4-butanediol 82.07
    1,1-dichloroethane 366.71
    2-methyl-1-pentanol 114.75
    methyl formate 343.81
    2-methyl-1-butanol 172.23
    n-decane 6.03
    butyronitrile 158.62
    3,7-dimethyl-1-octanol 80.01
    1-chlorooctane 40.16
    1-chlorotetradecane 14.05
    n-nonane 4.94
    undecane 4.22
    tert-butylcyclohexane 8.85
    cyclooctane 5.46
    cyclopentanol 247.06
    tetrahydropyran 581.72
    tert-amyl methyl ether 171.7
    2,5,8-trioxanonane 416.6
    1-hexene 37.67
    2-isopropoxyethanol 212.68
    2,2,2-trifluoroethanol 145.35
    methyl butyrate 216.33

    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