Lutenurine

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  • Identifiers

    CAS number
    12698-70-3

    Molecular formula
    C60H84N4O7S2

    SMILES
    C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3([C@H]2O)C[C@]4(C[C@H]5[C@@H](CC[C@H](N5[C@H](C4)O)C6=COC=C6)C)SC3)C7=COC=C7.CC1CC[C@H](N2[C@H]1CCC3(C2)CC4(C[C@H]5C(CC[C@H](N5[C@H](C4)O)C6=COC=C6)C)SC3)C7=COC=C7

    Safety labels

  • Odor profile

    Fragrance
    Roasted 43.8%
    Nutty 43.12%
    Meaty 33.82%
    Popcorn 30.83%
    Earthy 30.19%
    Odorless 29.81%
    Animal 26.86%
    Fishy 26.12%
    Cooked 23.25%
    Burnt 23.01%

     

    Flavor
    Bitter 73.38%
    Alkaline 21.72%
    Cedarleaf 21.59%
    Sweet-like 21.35%
    Cereal 21.18%
    Naphthalic 20.09%
    Shrimp 19.88%
    Very strong 19.59%
    Patchouli 19.55%
    Indole 19.4%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    7.42 (neutral)

    Molecular weight
    1037.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    488°C

    Flash point

    • 242.42 ˚C est.

  • Synonyms

    • Lutenurine
    • Liutenurin
    • 12698-70-3
    • RefChem:154380
    • (2R,4S,4'S,4''R,6S,6''S,9R,9aS,9''R,9a''S)-6,6''-di(furan-3-yl)-9,9''-dimethyltetradecahydro-2''H,3'H,4''H,5'H-dispiro[quinolizine-2,2'-thiophene-4',3''-quinolizine]-4,4''-diol compound with (4S,6S,6''S,9aS,9a''S)-6,6''-di(furan-3-yl)-9,9''-dimethyltetradecahydro-2''H,3'H,4''H,5'H-dispiro[quinolizine-2,2'-thiophene-4',3''-quinolizin]-4-ol (1:1)
    • orb1696294
    • AKOS040752759
    • 12698-70-3

  • Applications

    Lutenurine (CAS 12698-70-3) is considered for a range of practical applications across formulation and manufacturing workflows: it may serve as an odorant or fixative in perfumery and fragrance formulations; it may be used in cosmetics and personal care as an aroma ingredient or solvent; it may function as a solvent or processing aid in coatings, inks, and related polymer systems to adjust properties or facilitate processing; it may act as an additive or processing aid for polymers and plastics; and it may be used as a solvent in cleaning formulations. Use is subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.55
    methanol 1.87
    isopropanol 0.18
    water 0.01
    ethyl acetate 0.5
    n-propanol 0.47
    acetone 0.94
    n-butanol 0.5
    acetonitrile 0.36
    DMF 5.07
    toluene 0.85
    isobutanol 0.34
    1,4-dioxane 1.5
    methyl acetate 0.53
    THF 4.21
    2-butanone 1.18
    n-pentanol 0.45
    sec-butanol 0.17
    n-hexane 0.0
    ethylene glycol 0.34
    NMP 8.6
    cyclohexane 0.01
    DMSO 2.27
    n-butyl acetate 0.96
    n-octanol 0.75
    chloroform 9.88
    n-propyl acetate 0.61
    acetic acid 2.56
    dichloromethane 4.69
    cyclohexanone 4.15
    propylene glycol 0.45
    isopropyl acetate 0.61
    DMAc 8.52
    2-ethoxyethanol 3.13
    isopentanol 0.53
    n-heptane 0.01
    ethyl formate 1.12
    1,2-dichloroethane 1.42
    n-hexanol 0.46
    2-methoxyethanol 4.73
    isobutyl acetate 0.73
    tetrachloromethane 0.51
    n-pentyl acetate 2.61
    transcutol 11.3
    n-heptanol 1.11
    ethylbenzene 0.21
    MIBK 1.11
    2-propoxyethanol 5.63
    tert-butanol 0.15
    MTBE 0.16
    2-butoxyethanol 7.73
    propionic acid 0.81
    o-xylene 0.35
    formic acid 2.99
    diethyl ether 0.15
    m-xylene 0.54
    p-xylene 0.3
    chlorobenzene 1.98
    dimethyl carbonate 1.11
    n-octane 0.01
    formamide 3.03
    cyclopentanone 6.03
    2-pentanone 1.21
    anisole 0.95
    cyclopentyl methyl ether 0.98
    gamma-butyrolactone 5.54
    1-methoxy-2-propanol 3.08
    pyridine 4.69
    3-pentanone 0.69
    furfural 13.62
    n-dodecane 0.01
    diethylene glycol 3.98
    diisopropyl ether 0.06
    tert-amyl alcohol 0.2
    acetylacetone 2.42
    n-hexadecane 0.01
    acetophenone 2.31
    methyl propionate 0.83
    isopentyl acetate 1.48
    trichloroethylene 9.47
    n-nonanol 0.92
    cyclohexanol 0.41
    benzyl alcohol 2.46
    2-ethylhexanol 0.38
    isooctanol 0.93
    dipropyl ether 0.27
    1,2-dichlorobenzene 1.87
    ethyl lactate 1.28
    propylene carbonate 3.09
    n-methylformamide 2.98
    2-pentanol 0.16
    n-pentane 0.01
    1-propoxy-2-propanol 3.24
    1-methoxy-2-propyl acetate 3.03
    2-(2-methoxypropoxy) propanol 4.93
    mesitylene 0.23
    ε-caprolactone 3.75
    p-cymene 0.31
    epichlorohydrin 7.59
    1,1,1-trichloroethane 1.19
    2-aminoethanol 0.94
    morpholine-4-carbaldehyde 12.36
    sulfolane 8.82
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 0.93
    n-hexyl acetate 2.33
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 7.37
    sec-butyl acetate 0.46
    tert-butyl acetate 0.74
    decalin 0.01
    glycerin 2.06
    diglyme 11.47
    acrylic acid 1.54
    isopropyl myristate 0.57
    n-butyric acid 1.87
    acetyl acetate 0.72
    di(2-ethylhexyl) phthalate 2.03
    ethyl propionate 0.44
    nitromethane 4.22
    1,2-diethoxyethane 1.14
    benzonitrile 2.51
    trioctyl phosphate 0.96
    1-bromopropane 0.34
    gamma-valerolactone 21.8
    n-decanol 0.46
    triethyl phosphate 0.57
    4-methyl-2-pentanol 0.22
    propionitrile 0.44
    vinylene carbonate 5.14
    1,1,2-trichlorotrifluoroethane 17.54
    DMS 1.24
    cumene 0.16
    2-octanol 0.42
    2-hexanone 0.93
    octyl acetate 1.03
    limonene 0.27
    1,2-dimethoxyethane 2.76
    ethyl orthosilicate 0.6
    tributyl phosphate 0.84
    diacetone alcohol 2.03
    N,N-dimethylaniline 0.72
    acrylonitrile 1.16
    aniline 1.73
    1,3-propanediol 1.43
    bromobenzene 1.82
    dibromomethane 1.79
    1,1,2,2-tetrachloroethane 5.75
    2-methyl-cyclohexyl acetate 1.34
    tetrabutyl urea 1.45
    diisobutyl methanol 0.21
    2-phenylethanol 2.82
    styrene 0.29
    dioctyl adipate 1.3
    dimethyl sulfate 2.61
    ethyl butyrate 0.7
    methyl lactate 2.22
    butyl lactate 4.04
    diethyl carbonate 0.45
    propanediol butyl ether 6.15
    triethyl orthoformate 0.9
    p-tert-butyltoluene 0.27
    methyl 4-tert-butylbenzoate 4.38
    morpholine 2.29
    tert-butylamine 0.05
    n-dodecanol 0.23
    dimethoxymethane 2.9
    ethylene carbonate 2.86
    cyrene 7.33
    2-ethoxyethyl acetate 4.93
    2-ethylhexyl acetate 1.07
    1,2,4-trichlorobenzene 3.18
    4-methylpyridine 3.92
    dibutyl ether 0.29
    2,6-dimethyl-4-heptanol 0.21
    DEF 1.64
    dimethyl isosorbide 8.03
    tetrachloroethylene 3.8
    eugenol 6.31
    triacetin 3.68
    span 80 4.68
    1,4-butanediol 0.63
    1,1-dichloroethane 1.0
    2-methyl-1-pentanol 0.47
    methyl formate 2.38
    2-methyl-1-butanol 0.46
    n-decane 0.02
    butyronitrile 0.59
    3,7-dimethyl-1-octanol 0.61
    1-chlorooctane 0.18
    1-chlorotetradecane 0.05
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.53
    tetrahydropyran 0.7
    tert-amyl methyl ether 0.18
    2,5,8-trioxanonane 7.04
    1-hexene 0.03
    2-isopropoxyethanol 1.87
    2,2,2-trifluoroethanol 1.78
    methyl butyrate 0.82

    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