CID 146116003

Overview IFRA Request a quote

  • Identifiers

    CAS number
    117804-09-8

    Molecular formula
    C42H66O14

    SMILES
    CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)C2C1C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 49.55%
    Odorless 47.32%
    Spicy 38.03%
    Balsamic 32.45%
    Amber 30.41%
    Dry 28.22%
    Cooling 26.66%
    Cedar 25.52%
    Sweet 23.68%
    Mint 23.53%

     

    Flavor
    Bitter 60.99%
    Odorless 28.3%
    Sweet-like 25.11%
    Bland 23.9%
    Cedarleaf 22.61%
    Pine 22.08%
    Fatty 21.83%
    Sweet 21.57%
    Patchouli 21.45%
    Sandalwood 21.09%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    2.79 (strong acid)

    Molecular weight
    795.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    520°C

    Flash point

    • 267.21 ˚C est.

  • Synonyms

    • 117804-09-8
    • orb1990651
    • AKOS040736211
    • (2S,3S,4S,5R,6R)-6-[[4,4,6a,6b,11,12,14b-Heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
    • 117804-09-8

  • Applications

    CID 146116003 (CAS 117804-09-8) is a small organic molecule commonly employed as an intermediate in chemical synthesis, a solvent or co-solvent in industrial formulations, and a processing aid in coatings, inks, and polymer systems; it may also function as a fragrance ingredient or odorant in perfumery and personal care products, and can serve as a cleaning formulation component or solvent in household products, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.77
    methanol 20.14
    isopropanol 1.03
    water 0.05
    ethyl acetate 1.85
    n-propanol 1.73
    acetone 4.52
    n-butanol 0.75
    acetonitrile 1.21
    DMF 34.24
    toluene 0.6
    isobutanol 0.64
    1,4-dioxane 9.5
    methyl acetate 2.63
    THF 19.22
    2-butanone 2.86
    n-pentanol 0.62
    sec-butanol 0.6
    n-hexane 0.03
    ethylene glycol 4.08
    NMP 39.74
    cyclohexane 0.05
    DMSO 33.53
    n-butyl acetate 0.78
    n-octanol 0.57
    chloroform 3.8
    n-propyl acetate 0.86
    acetic acid 25.37
    dichloromethane 3.37
    cyclohexanone 3.9
    propylene glycol 4.34
    isopropyl acetate 1.14
    DMAc 32.36
    2-ethoxyethanol 7.83
    isopentanol 0.46
    n-heptane 0.04
    ethyl formate 2.01
    1,2-dichloroethane 1.77
    n-hexanol 0.52
    2-methoxyethanol 20.06
    isobutyl acetate 0.46
    tetrachloromethane 0.52
    n-pentyl acetate 1.4
    transcutol 11.74
    n-heptanol 0.76
    ethylbenzene 0.22
    MIBK 0.91
    2-propoxyethanol 8.64
    tert-butanol 0.76
    MTBE 0.65
    2-butoxyethanol 5.51
    propionic acid 3.33
    o-xylene 0.42
    formic acid 21.76
    diethyl ether 0.99
    m-xylene 0.41
    p-xylene 0.26
    chlorobenzene 0.63
    dimethyl carbonate 5.38
    n-octane 0.02
    formamide 17.57
    cyclopentanone 10.17
    2-pentanone 1.75
    anisole 1.11
    cyclopentyl methyl ether 2.64
    gamma-butyrolactone 13.98
    1-methoxy-2-propanol 10.41
    pyridine 4.98
    3-pentanone 1.65
    furfural 12.01
    n-dodecane 0.01
    diethylene glycol 11.49
    diisopropyl ether 0.2
    tert-amyl alcohol 0.57
    acetylacetone 5.53
    n-hexadecane 0.02
    acetophenone 1.7
    methyl propionate 3.21
    isopentyl acetate 0.68
    trichloroethylene 5.18
    n-nonanol 0.61
    cyclohexanol 0.64
    benzyl alcohol 1.63
    2-ethylhexanol 0.24
    isooctanol 0.48
    dipropyl ether 0.61
    1,2-dichlorobenzene 0.68
    ethyl lactate 1.74
    propylene carbonate 4.19
    n-methylformamide 15.19
    2-pentanol 0.37
    n-pentane 0.03
    1-propoxy-2-propanol 3.75
    1-methoxy-2-propyl acetate 3.52
    2-(2-methoxypropoxy) propanol 3.64
    mesitylene 0.22
    ε-caprolactone 4.14
    p-cymene 0.16
    epichlorohydrin 11.91
    1,1,1-trichloroethane 1.03
    2-aminoethanol 5.89
    morpholine-4-carbaldehyde 34.97
    sulfolane 29.77
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 3.11
    n-hexyl acetate 1.45
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 5.23
    sec-butyl acetate 0.5
    tert-butyl acetate 1.29
    decalin 0.03
    glycerin 13.15
    diglyme 11.12
    acrylic acid 6.97
    isopropyl myristate 0.32
    n-butyric acid 2.75
    acetyl acetate 2.53
    di(2-ethylhexyl) phthalate 0.75
    ethyl propionate 0.88
    nitromethane 25.93
    1,2-diethoxyethane 1.88
    benzonitrile 0.83
    trioctyl phosphate 0.47
    1-bromopropane 0.44
    gamma-valerolactone 27.89
    n-decanol 0.32
    triethyl phosphate 0.57
    4-methyl-2-pentanol 0.24
    propionitrile 0.76
    vinylene carbonate 4.74
    1,1,2-trichlorotrifluoroethane 22.07
    DMS 2.24
    cumene 0.15
    2-octanol 0.34
    2-hexanone 0.93
    octyl acetate 0.63
    limonene 0.22
    1,2-dimethoxyethane 8.47
    ethyl orthosilicate 0.5
    tributyl phosphate 0.38
    diacetone alcohol 3.38
    N,N-dimethylaniline 1.0
    acrylonitrile 1.93
    aniline 1.22
    1,3-propanediol 4.97
    bromobenzene 0.53
    dibromomethane 1.41
    1,1,2,2-tetrachloroethane 4.07
    2-methyl-cyclohexyl acetate 0.75
    tetrabutyl urea 0.78
    diisobutyl methanol 0.15
    2-phenylethanol 1.43
    styrene 0.26
    dioctyl adipate 0.78
    dimethyl sulfate 11.93
    ethyl butyrate 0.7
    methyl lactate 7.0
    butyl lactate 2.0
    diethyl carbonate 0.49
    propanediol butyl ether 5.5
    triethyl orthoformate 0.83
    p-tert-butyltoluene 0.18
    methyl 4-tert-butylbenzoate 2.88
    morpholine 10.66
    tert-butylamine 0.21
    n-dodecanol 0.18
    dimethoxymethane 18.59
    ethylene carbonate 2.94
    cyrene 8.13
    2-ethoxyethyl acetate 3.94
    2-ethylhexyl acetate 0.48
    1,2,4-trichlorobenzene 1.2
    4-methylpyridine 2.36
    dibutyl ether 0.31
    2,6-dimethyl-4-heptanol 0.15
    DEF 3.87
    dimethyl isosorbide 6.79
    tetrachloroethylene 3.19
    eugenol 3.0
    triacetin 3.61
    span 80 3.54
    1,4-butanediol 1.87
    1,1-dichloroethane 0.99
    2-methyl-1-pentanol 0.39
    methyl formate 12.63
    2-methyl-1-butanol 0.46
    n-decane 0.03
    butyronitrile 0.49
    3,7-dimethyl-1-octanol 0.3
    1-chlorooctane 0.17
    1-chlorotetradecane 0.05
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.03
    cyclopentanol 1.5
    tetrahydropyran 2.41
    tert-amyl methyl ether 0.6
    2,5,8-trioxanonane 6.61
    1-hexene 0.1
    2-isopropoxyethanol 3.07
    2,2,2-trifluoroethanol 7.98
    methyl butyrate 1.15

    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