Tussilagone

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  • Identifiers

    CAS number
    104012-37-5

    Molecular formula
    C23H34O5

    SMILES
    CC/C(=C/C(=O)O[C@@H]1C[C@H]([C@H]2[C@H](C1=C)CC(=O)[C@@H]2[C@@H](C)OC(=O)C)C(C)C)/C

    Safety labels

  • Odor profile

    Fragrance
    Mint 51.8%
    Herbal 43.1%
    Odorless 36.02%
    Cooling 35.04%
    Woody 33.01%
    Fresh 29.57%
    Floral 24.22%
    Spicy 23.48%
    Warm 21.45%
    Fruity 21.38%

     

    Flavor
    Bitter 63.16%
    Fruity 22.87%
    Odorless 20.59%
    Cedarleaf 20.56%
    Broom 20.1%
    Heather 19.81%
    Genet 19.51%
    Parsley 19.14%
    Leaves 19.08%
    Lovage 19.01%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    6.76 (neutral)

    Molecular weight
    390.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    353°C

    Flash point

    • 183.0 ˚C est.

  • Synonyms

    • Tussilagone
    • 104012-37-5
    • 95N0GBB2SX
    • DTXSID801318139
    • (7R,14R)-14-Acetoxy-7-((2'E)-3'-methylpent-2'-enoyloxy)-oplopanone
    • L-652469
    • RefChem:50674
    • 14-acetoxy-7B-(3'-ethylcrotonoyloxy)-notonipetranone
    • L-652,469
    • DTXCID101747927
    • oplopanone, (7R,14R)-14-acetoxy-7-((2E)-3'-methylpent-2'-enoyloxy)-
    • 2-Pentenoic acid, 3-methyl-, 1-(1-(acetyloxy)ethyl)octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, (1S-(1alpha(S*),3abeta,5beta(E),7alpha,7aalpha))-
    • UNII-95N0GBB2SX
    • (1S,3aR,5R,7S,7aS)-1-((R)-1-Acetoxyethyl)-7-isopropyl-4-methylene-2-oxooctahydro-1H-inden-5-yl (E)-3-methylpent-2-enoate
    • [(1S,3Ar,5R,7S,7aS)-1-[(1R)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
    • Tussilagone (Standard)
    • orb1300232
    • SCHEMBL29384573
    • HY-N1388R
    • HY-N1388
    • MSK159651
    • AKOS040759061
    • CCG-268534
    • EBC-617099
    • (1S,3aR,5R,7S,7aS)-1-[(1R)-1-(acetyloxy)ethyl]-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate
    • AC-34378
    • DA-68420
    • MS-26511
    • CS-0016808
    • S9180
    • Q27271803
    • Tussilagone(7R,14R)-14-Acetoxy-7-((2'E)-3'-methylpent-2'-enoyloxy)-oplopanone
    • (1S,3aR,5R,7S,7aS)-1-[(1R)-1-(Acetyloxy)ethyl]-4-methylidene-2-oxo-7-(propan-2-yl)octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate
    • 2-PENTENOIC ACID, 3-METHYL-, (1S,3AR,5R,7S,7AS)-1-((1R)-1-(ACETYLOXY)ETHYL)OCTAHYDRO-4-METHYLENE-7-(1-METHYLETHYL)-2-OXO-1H-INDEN-5-YL ESTER, (2E)-
    • 2-Pentenoic acid, 3-methyl-, 1-(1-(acetyloxy)ethyl)octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, (1S-(1-alpha(S*),3a-beta,5-beta(E),7-alpha,7a-alpha))-
    • 2-PENTENOIC ACID, 3-METHYL-, 1-(1-(ACETYLOXY)ETHYL)OCTAHYDRO-4-METHYLENE-7-(1-METHYLETHYL)-2-OXO-1H-INDEN-5-YL ESTER, (1S-(1.ALPHA.(S*),3A.BETA.,5.BETA.(E),7.ALPHA.,7A.ALPHA.))-
    • 104012-37-5

  • Applications

    Tussilagone (CAS 104012-37-5) is a natural sesquiterpene typically utilized as an odorant and fragrance ingredient. In practical industrial terms, it may be used as a fragrance component in perfumery and cosmetics; as an odorant/fragrance additive in household products and cleaning formulations; as a fragrance/odorant additive in coatings and inks; and as a chemical intermediate in industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 356.28
    methanol 357.87
    isopropanol 456.21
    water 0.29
    ethyl acetate 198.55
    n-propanol 359.64
    acetone 344.23
    n-butanol 336.14
    acetonitrile 115.94
    DMF 451.44
    toluene 187.91
    isobutanol 305.36
    1,4-dioxane 520.73
    methyl acetate 171.45
    THF 1159.13
    2-butanone 292.21
    n-pentanol 241.23
    sec-butanol 376.69
    n-hexane 5.16
    ethylene glycol 28.95
    NMP 541.33
    cyclohexane 11.77
    DMSO 344.65
    n-butyl acetate 132.34
    n-octanol 58.68
    chloroform 827.93
    n-propyl acetate 110.63
    acetic acid 379.68
    dichloromethane 552.26
    cyclohexanone 456.45
    propylene glycol 97.61
    isopropyl acetate 163.81
    DMAc 541.87
    2-ethoxyethanol 289.42
    isopentanol 300.75
    n-heptane 1.65
    ethyl formate 98.52
    1,2-dichloroethane 329.77
    n-hexanol 168.72
    2-methoxyethanol 433.53
    isobutyl acetate 101.89
    tetrachloromethane 69.17
    n-pentyl acetate 110.98
    transcutol 690.35
    n-heptanol 72.22
    ethylbenzene 70.17
    MIBK 170.3
    2-propoxyethanol 375.34
    tert-butanol 371.18
    MTBE 156.58
    2-butoxyethanol 194.88
    propionic acid 192.41
    o-xylene 82.88
    formic acid 112.48
    diethyl ether 166.47
    m-xylene 101.26
    p-xylene 92.48
    chlorobenzene 207.7
    dimethyl carbonate 94.5
    n-octane 1.27
    formamide 135.02
    cyclopentanone 538.72
    2-pentanone 246.62
    anisole 131.93
    cyclopentyl methyl ether 310.94
    gamma-butyrolactone 492.37
    1-methoxy-2-propanol 468.13
    pyridine 384.13
    3-pentanone 157.1
    furfural 336.59
    n-dodecane 1.4
    diethylene glycol 234.01
    diisopropyl ether 37.93
    tert-amyl alcohol 268.38
    acetylacetone 259.46
    n-hexadecane 1.68
    acetophenone 145.36
    methyl propionate 170.85
    isopentyl acetate 145.8
    trichloroethylene 649.49
    n-nonanol 58.03
    cyclohexanol 307.71
    benzyl alcohol 194.63
    2-ethylhexanol 67.58
    isooctanol 59.52
    dipropyl ether 44.71
    1,2-dichlorobenzene 161.77
    ethyl lactate 80.34
    propylene carbonate 251.06
    n-methylformamide 184.59
    2-pentanol 229.79
    n-pentane 5.88
    1-propoxy-2-propanol 228.09
    1-methoxy-2-propyl acetate 190.72
    2-(2-methoxypropoxy) propanol 178.52
    mesitylene 43.79
    ε-caprolactone 380.94
    p-cymene 28.99
    epichlorohydrin 671.98
    1,1,1-trichloroethane 283.64
    2-aminoethanol 118.23
    morpholine-4-carbaldehyde 490.88
    sulfolane 503.02
    2,2,4-trimethylpentane 4.84
    2-methyltetrahydrofuran 565.56
    n-hexyl acetate 148.43
    isooctane 3.0
    2-(2-butoxyethoxy)ethanol 265.1
    sec-butyl acetate 94.59
    tert-butyl acetate 152.96
    decalin 7.79
    glycerin 129.8
    diglyme 384.98
    acrylic acid 152.88
    isopropyl myristate 48.96
    n-butyric acid 297.9
    acetyl acetate 141.69
    di(2-ethylhexyl) phthalate 82.08
    ethyl propionate 87.77
    nitromethane 348.35
    1,2-diethoxyethane 164.59
    benzonitrile 150.44
    trioctyl phosphate 49.88
    1-bromopropane 187.75
    gamma-valerolactone 654.42
    n-decanol 39.27
    triethyl phosphate 50.88
    4-methyl-2-pentanol 121.14
    propionitrile 127.6
    vinylene carbonate 211.54
    1,1,2-trichlorotrifluoroethane 357.34
    DMS 119.24
    cumene 42.06
    2-octanol 46.97
    2-hexanone 159.62
    octyl acetate 71.44
    limonene 36.89
    1,2-dimethoxyethane 349.41
    ethyl orthosilicate 51.44
    tributyl phosphate 60.16
    diacetone alcohol 246.5
    N,N-dimethylaniline 95.13
    acrylonitrile 131.86
    aniline 258.83
    1,3-propanediol 251.26
    bromobenzene 196.97
    dibromomethane 371.95
    1,1,2,2-tetrachloroethane 565.97
    2-methyl-cyclohexyl acetate 96.94
    tetrabutyl urea 78.81
    diisobutyl methanol 36.05
    2-phenylethanol 174.46
    styrene 81.46
    dioctyl adipate 84.4
    dimethyl sulfate 151.52
    ethyl butyrate 77.59
    methyl lactate 128.76
    butyl lactate 107.53
    diethyl carbonate 57.02
    propanediol butyl ether 190.56
    triethyl orthoformate 64.59
    p-tert-butyltoluene 27.07
    methyl 4-tert-butylbenzoate 137.66
    morpholine 712.99
    tert-butylamine 141.49
    n-dodecanol 26.22
    dimethoxymethane 379.28
    ethylene carbonate 186.86
    cyrene 209.11
    2-ethoxyethyl acetate 182.41
    2-ethylhexyl acetate 105.37
    1,2,4-trichlorobenzene 215.73
    4-methylpyridine 431.15
    dibutyl ether 46.0
    2,6-dimethyl-4-heptanol 36.05
    DEF 217.93
    dimethyl isosorbide 277.27
    tetrachloroethylene 297.38
    eugenol 149.71
    triacetin 143.03
    span 80 161.45
    1,4-butanediol 117.22
    1,1-dichloroethane 369.82
    2-methyl-1-pentanol 220.61
    methyl formate 129.33
    2-methyl-1-butanol 280.73
    n-decane 2.58
    butyronitrile 152.93
    3,7-dimethyl-1-octanol 66.03
    1-chlorooctane 24.06
    1-chlorotetradecane 8.41
    n-nonane 2.05
    undecane 1.84
    tert-butylcyclohexane 6.05
    cyclooctane 2.57
    cyclopentanol 380.12
    tetrahydropyran 519.86
    tert-amyl methyl ether 118.03
    2,5,8-trioxanonane 252.3
    1-hexene 40.0
    2-isopropoxyethanol 223.87
    2,2,2-trifluoroethanol 121.79
    methyl butyrate 121.04

    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