Tremulacin

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  • Identifiers

    CAS number
    29836-40-6

    Molecular formula
    C27H28O11

    SMILES
    C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 50.52%
    Sweet 42.0%
    Vanilla 28.9%
    Caramellic 28.67%
    Balsamic 25.34%
    Spicy 24.07%
    Milky 21.82%
    Bitter 21.43%
    Buttery 20.01%
    Fruity 19.14%

     

    Flavor
    Bitter 79.5%
    Bland 29.44%
    Odorless 29.1%
    Sweet-like 24.36%
    Very mild 23.93%
    Lovage 20.08%
    Parsley 19.81%
    Ethyl benzoate 19.76%
    Cedarleaf 19.69%
    Fenugreek 19.51%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    5.87 (weak acid)

    Molecular weight
    528.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1604°C

    Flash point

    • 246.89 ˚C est.

  • Synonyms

    • Tremulacin
    • 29836-40-6
    • [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-3-yl] benzoate
    • [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxo-cyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]tetrahydropyran-3-yl] benzoate
    • ((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-((1-hydroxy-6-oxo-cyclohex-2-ene-1-carbonyl)oxymethyl)phenoxy)tetrahydropyran-3-yl) benzoate
    • ((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-((1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl)phenoxy)oxan-3-yl) benzoate
    • RefChem:190736
    • 634-815-3
    • MLS001424184
    • AC1L9D1T
    • DTXSID10952263
    • Tremulacin(8CI)
    • C27H28O11
    • SureCN1055476
    • CHEBI:9657
    • CHEMBL462996
    • MEGxp0_001328
    • SCHEMBL1055476
    • ACon1_001370
    • HMS2052M17
    • HMS2232H17
    • CCG-101133
    • NC00383
    • NCGC00180579-01
    • DA-78594
    • FT137854
    • SMR000469223
    • C09973
    • AB00698351-05
    • BRD-A61856038-001-01-2
    • Q27108460
    • {2-[(2-O-Benzoylhexopyranosyl)oxy]phenyl}methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
    • {2-[(2-O-Benzoyl-beta-D-glucopyranosyl)oxy]phenyl}methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
    • beta-D-Glucopyranoside, 2-(((((1-hydroxy-6-oxo-2-cyclohexen-1-yl)carbonyl)oxy)methyl)phenyl), 2-benzoate
    • 29836-40-6

  • Applications

    Tremulacin (CAS number: 29836-40-6) may be used as a fragrance-related ingredient, functioning as an odorant and, in some formulations, as a fixative in perfumery. In cosmetics and personal care, it may serve as a fragrance component. In household products, it can act as a fragrance additive to impart aroma. In coatings and inks, it may function as a processing aid or stabilizer in formulated systems. In polymers and plastics, it can serve as a stabilizer or compatibility additive to improve formulation performance. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 24.52
    methanol 41.68
    isopropanol 20.94
    water 0.6
    ethyl acetate 22.25
    n-propanol 27.84
    acetone 62.92
    n-butanol 20.96
    acetonitrile 11.08
    DMF 89.39
    toluene 9.13
    isobutanol 12.22
    1,4-dioxane 50.97
    methyl acetate 27.39
    THF 160.97
    2-butanone 47.72
    n-pentanol 11.03
    sec-butanol 23.51
    n-hexane 0.33
    ethylene glycol 24.53
    NMP 118.45
    cyclohexane 1.2
    DMSO 278.25
    n-butyl acetate 3.4
    n-octanol 7.24
    chloroform 13.63
    n-propyl acetate 5.11
    acetic acid 86.64
    dichloromethane 14.76
    cyclohexanone 59.15
    propylene glycol 31.45
    isopropyl acetate 11.88
    DMAc 165.01
    2-ethoxyethanol 45.3
    isopentanol 11.09
    n-heptane 0.6
    ethyl formate 14.1
    1,2-dichloroethane 11.97
    n-hexanol 5.86
    2-methoxyethanol 108.78
    isobutyl acetate 1.98
    tetrachloromethane 2.09
    n-pentyl acetate 7.57
    transcutol 70.23
    n-heptanol 7.39
    ethylbenzene 2.33
    MIBK 11.53
    2-propoxyethanol 26.22
    tert-butanol 15.24
    MTBE 10.8
    2-butoxyethanol 19.4
    propionic acid 35.52
    o-xylene 5.55
    formic acid 60.02
    diethyl ether 17.07
    m-xylene 4.21
    p-xylene 1.94
    chlorobenzene 3.8
    dimethyl carbonate 30.14
    n-octane 0.47
    formamide 71.45
    cyclopentanone 88.97
    2-pentanone 33.67
    anisole 7.52
    cyclopentyl methyl ether 32.56
    gamma-butyrolactone 76.82
    1-methoxy-2-propanol 77.21
    pyridine 31.57
    3-pentanone 26.7
    furfural 39.14
    n-dodecane 0.38
    diethylene glycol 30.52
    diisopropyl ether 2.91
    tert-amyl alcohol 17.8
    acetylacetone 48.41
    n-hexadecane 0.44
    acetophenone 9.38
    methyl propionate 32.36
    isopentyl acetate 2.88
    trichloroethylene 23.29
    n-nonanol 7.47
    cyclohexanol 24.4
    benzyl alcohol 11.96
    2-ethylhexanol 2.81
    isooctanol 4.73
    dipropyl ether 5.58
    1,2-dichlorobenzene 3.07
    ethyl lactate 9.14
    propylene carbonate 19.15
    n-methylformamide 50.97
    2-pentanol 14.29
    n-pentane 0.85
    1-propoxy-2-propanol 17.43
    1-methoxy-2-propyl acetate 11.16
    2-(2-methoxypropoxy) propanol 18.56
    mesitylene 1.98
    ε-caprolactone 41.0
    p-cymene 1.23
    epichlorohydrin 56.77
    1,1,1-trichloroethane 6.25
    2-aminoethanol 32.07
    morpholine-4-carbaldehyde 85.83
    sulfolane 129.1
    2,2,4-trimethylpentane 0.43
    2-methyltetrahydrofuran 43.93
    n-hexyl acetate 9.12
    isooctane 0.2
    2-(2-butoxyethoxy)ethanol 27.97
    sec-butyl acetate 3.76
    tert-butyl acetate 10.94
    decalin 0.34
    glycerin 60.74
    diglyme 41.24
    acrylic acid 41.53
    isopropyl myristate 3.53
    n-butyric acid 32.47
    acetyl acetate 14.96
    di(2-ethylhexyl) phthalate 4.0
    ethyl propionate 7.17
    nitromethane 100.18
    1,2-diethoxyethane 13.89
    benzonitrile 5.27
    trioctyl phosphate 3.57
    1-bromopropane 6.52
    gamma-valerolactone 111.15
    n-decanol 5.21
    triethyl phosphate 3.1
    4-methyl-2-pentanol 5.13
    propionitrile 10.36
    vinylene carbonate 17.18
    1,1,2-trichlorotrifluoroethane 55.75
    DMS 10.45
    cumene 1.21
    2-octanol 5.03
    2-hexanone 8.88
    octyl acetate 5.78
    limonene 2.52
    1,2-dimethoxyethane 38.18
    ethyl orthosilicate 3.06
    tributyl phosphate 3.35
    diacetone alcohol 30.59
    N,N-dimethylaniline 5.86
    acrylonitrile 15.51
    aniline 18.26
    1,3-propanediol 48.83
    bromobenzene 2.77
    dibromomethane 8.44
    1,1,2,2-tetrachloroethane 19.28
    2-methyl-cyclohexyl acetate 3.54
    tetrabutyl urea 6.16
    diisobutyl methanol 1.93
    2-phenylethanol 6.99
    styrene 2.73
    dioctyl adipate 6.14
    dimethyl sulfate 50.35
    ethyl butyrate 3.81
    methyl lactate 38.83
    butyl lactate 9.3
    diethyl carbonate 2.62
    propanediol butyl ether 21.67
    triethyl orthoformate 4.16
    p-tert-butyltoluene 1.3
    methyl 4-tert-butylbenzoate 11.41
    morpholine 72.0
    tert-butylamine 5.55
    n-dodecanol 3.56
    dimethoxymethane 80.83
    ethylene carbonate 15.27
    cyrene 25.94
    2-ethoxyethyl acetate 14.95
    2-ethylhexyl acetate 2.13
    1,2,4-trichlorobenzene 5.43
    4-methylpyridine 18.84
    dibutyl ether 5.19
    2,6-dimethyl-4-heptanol 1.93
    DEF 39.4
    dimethyl isosorbide 20.28
    tetrachloroethylene 13.97
    eugenol 10.76
    triacetin 13.27
    span 80 17.74
    1,4-butanediol 15.78
    1,1-dichloroethane 8.56
    2-methyl-1-pentanol 7.03
    methyl formate 38.79
    2-methyl-1-butanol 13.6
    n-decane 0.74
    butyronitrile 7.68
    3,7-dimethyl-1-octanol 4.4
    1-chlorooctane 2.66
    1-chlorotetradecane 1.01
    n-nonane 0.64
    undecane 0.51
    tert-butylcyclohexane 0.23
    cyclooctane 0.57
    cyclopentanol 32.89
    tetrahydropyran 40.88
    tert-amyl methyl ether 12.79
    2,5,8-trioxanonane 32.45
    1-hexene 1.48
    2-isopropoxyethanol 21.18
    2,2,2-trifluoroethanol 31.84
    methyl butyrate 8.53

    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