CID 12070590

Overview IFRA Request a quote

  • Identifiers

    CAS number
    71801-44-0

    Molecular formula
    C28H38O8

    SMILES
    C[C@@H]1[C@H]([C@@]2([C@H]([C@]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=C[C@@H]7O)C)O6)C)(C)O)O)OC1=O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 52.8%
    Woody 33.47%
    Spicy 32.54%
    Sweet 26.67%
    Burnt 19.03%
    Cooling 17.6%
    Milky 17.37%
    Vanilla 17.36%
    Caramellic 17.14%
    Savory 16.86%

     

    Flavor
    Bitter 85.88%
    Fatty 26.87%
    Sweet-like 23.1%
    Cedarleaf 22.66%
    Bland 19.99%
    Ripe apricot 19.97%
    Lovage 19.63%
    Red fruit 19.56%
    Alkaline 19.56%
    Fenugreek 19.54%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    4.94 (weak acid)

    Molecular weight
    502.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    292°C

    Flash point

    • 186.79 ˚C est.

  • Synonyms

    • Ixocarpalactone B
    • CHEBI:176192
    • DTXSID701107284
    • (1S,2S,3'R,4S,4'R,6S,7S,8R,9R,10S,13S,14R,18S,19R,21R)-7,8,18-trihydroxy-3',4',8,10,14-pentamethylspiro[5,20-dioxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docos-16-ene-6,5'-oxolane]-2',15-dione
    • 71801-44-0
    • Ergost-2-en-26-oic acid, 5,6:16,23-diepoxy-4,20,22,23-tetrahydroxy-1-oxo-, I(3)-lactone, (4I(2),5I(2),6I(2),16I(2),22S,23S,25R)-
    • 71801-44-0

  • Applications

    CID 12070590 (CAS 71801-44-0) is used primarily as an organic synthesis intermediate and as a processing aid in various industrial formulations; it may function as a solvent or co-solvent in manufacturing processes and can act as a stabilizer or processing additive in polymers and plastics. In coatings and inks, it can serve as a surfactant or leveling agent; in adhesives it may be employed as a reactive diluent or formulation component; and in cleaning products as part of formulated ingredients. It is also encountered in cosmetics/personal care formulations as an ingredient or carrier where permitted. All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.75
    methanol 9.55
    isopropanol 1.27
    water 0.05
    ethyl acetate 3.75
    n-propanol 2.42
    acetone 10.6
    n-butanol 1.74
    acetonitrile 6.49
    DMF 22.51
    toluene 1.74
    isobutanol 1.28
    1,4-dioxane 11.6
    methyl acetate 4.71
    THF 20.38
    2-butanone 6.58
    n-pentanol 1.62
    sec-butanol 0.75
    n-hexane 0.06
    ethylene glycol 2.48
    NMP 25.2
    cyclohexane 0.11
    DMSO 27.21
    n-butyl acetate 2.55
    n-octanol 0.93
    chloroform 9.08
    n-propyl acetate 2.46
    acetic acid 12.39
    dichloromethane 7.38
    cyclohexanone 11.54
    propylene glycol 1.54
    isopropyl acetate 2.58
    DMAc 22.32
    2-ethoxyethanol 7.7
    isopentanol 1.35
    n-heptane 0.06
    ethyl formate 3.7
    1,2-dichloroethane 4.42
    n-hexanol 1.72
    2-methoxyethanol 13.36
    isobutyl acetate 1.74
    tetrachloromethane 1.21
    n-pentyl acetate 3.06
    transcutol 7.9
    n-heptanol 1.55
    ethylbenzene 0.71
    MIBK 3.18
    2-propoxyethanol 11.44
    tert-butanol 1.15
    MTBE 0.96
    2-butoxyethanol 7.05
    propionic acid 4.25
    o-xylene 0.96
    formic acid 10.91
    diethyl ether 1.91
    m-xylene 1.03
    p-xylene 0.91
    chlorobenzene 2.48
    dimethyl carbonate 5.26
    n-octane 0.03
    formamide 14.21
    cyclopentanone 18.77
    2-pentanone 4.87
    anisole 2.19
    cyclopentyl methyl ether 3.7
    gamma-butyrolactone 18.57
    1-methoxy-2-propanol 8.08
    pyridine 10.32
    3-pentanone 4.33
    furfural 14.19
    n-dodecane 0.03
    diethylene glycol 11.51
    diisopropyl ether 0.44
    tert-amyl alcohol 0.79
    acetylacetone 8.37
    n-hexadecane 0.04
    acetophenone 3.73
    methyl propionate 5.06
    isopentyl acetate 2.29
    trichloroethylene 10.76
    n-nonanol 1.16
    cyclohexanol 1.33
    benzyl alcohol 3.12
    2-ethylhexanol 0.9
    isooctanol 1.2
    dipropyl ether 1.23
    1,2-dichlorobenzene 2.26
    ethyl lactate 2.63
    propylene carbonate 5.83
    n-methylformamide 12.63
    2-pentanol 0.7
    n-pentane 0.06
    1-propoxy-2-propanol 5.28
    1-methoxy-2-propyl acetate 5.56
    2-(2-methoxypropoxy) propanol 4.98
    mesitylene 0.52
    ε-caprolactone 7.73
    p-cymene 0.57
    epichlorohydrin 17.66
    1,1,1-trichloroethane 2.76
    2-aminoethanol 3.66
    morpholine-4-carbaldehyde 22.51
    sulfolane 23.97
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 4.68
    n-hexyl acetate 3.0
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 6.38
    sec-butyl acetate 1.44
    tert-butyl acetate 2.49
    decalin 0.08
    glycerin 5.53
    diglyme 11.85
    acrylic acid 7.04
    isopropyl myristate 0.94
    n-butyric acid 4.7
    acetyl acetate 4.37
    di(2-ethylhexyl) phthalate 2.23
    ethyl propionate 2.36
    nitromethane 24.92
    1,2-diethoxyethane 2.85
    benzonitrile 3.48
    trioctyl phosphate 1.41
    1-bromopropane 1.28
    gamma-valerolactone 33.21
    n-decanol 0.7
    triethyl phosphate 1.49
    4-methyl-2-pentanol 0.7
    propionitrile 4.18
    vinylene carbonate 7.6
    1,1,2-trichlorotrifluoroethane 15.17
    DMS 3.51
    cumene 0.48
    2-octanol 0.62
    2-hexanone 3.24
    octyl acetate 1.56
    limonene 0.66
    1,2-dimethoxyethane 9.37
    ethyl orthosilicate 1.34
    tributyl phosphate 1.23
    diacetone alcohol 4.76
    N,N-dimethylaniline 1.59
    acrylonitrile 7.89
    aniline 2.85
    1,3-propanediol 5.27
    bromobenzene 2.16
    dibromomethane 3.8
    1,1,2,2-tetrachloroethane 6.46
    2-methyl-cyclohexyl acetate 2.41
    tetrabutyl urea 2.13
    diisobutyl methanol 0.52
    2-phenylethanol 4.03
    styrene 0.83
    dioctyl adipate 2.0
    dimethyl sulfate 8.92
    ethyl butyrate 1.97
    methyl lactate 5.8
    butyl lactate 3.07
    diethyl carbonate 1.49
    propanediol butyl ether 4.2
    triethyl orthoformate 1.78
    p-tert-butyltoluene 0.48
    methyl 4-tert-butylbenzoate 4.42
    morpholine 11.51
    tert-butylamine 0.4
    n-dodecanol 0.43
    dimethoxymethane 15.12
    ethylene carbonate 5.98
    cyrene 8.69
    2-ethoxyethyl acetate 5.98
    2-ethylhexyl acetate 1.85
    1,2,4-trichlorobenzene 3.27
    4-methylpyridine 5.96
    dibutyl ether 0.66
    2,6-dimethyl-4-heptanol 0.52
    DEF 5.67
    dimethyl isosorbide 9.26
    tetrachloroethylene 5.4
    eugenol 5.22
    triacetin 4.38
    span 80 4.24
    1,4-butanediol 2.63
    1,1-dichloroethane 2.71
    2-methyl-1-pentanol 1.22
    methyl formate 9.25
    2-methyl-1-butanol 1.13
    n-decane 0.06
    butyronitrile 2.79
    3,7-dimethyl-1-octanol 0.82
    1-chlorooctane 0.37
    1-chlorotetradecane 0.13
    n-nonane 0.05
    undecane 0.04
    tert-butylcyclohexane 0.05
    cyclooctane 0.05
    cyclopentanol 2.29
    tetrahydropyran 4.27
    tert-amyl methyl ether 0.84
    2,5,8-trioxanonane 8.32
    1-hexene 0.27
    2-isopropoxyethanol 4.45
    2,2,2-trifluoroethanol 6.3
    methyl butyrate 2.91

    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