Lactupicrin

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  • Identifiers

    CAS number
    65725-11-3

    Molecular formula
    C23H22O7

    SMILES
    CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO

    Safety labels

  • Odor profile

    Fragrance
    Odorless 52.51%
    Sweet 35.12%
    Caramellic 26.79%
    Burnt 25.12%
    Nutty 25.09%
    Spicy 24.66%
    Vanilla 24.11%
    Roasted 20.07%
    Savory 19.05%
    Milky 18.58%

     

    Flavor
    Bitter 87.89%
    Odorless 27.22%
    Bland 21.4%
    Sweet-like 19.94%
    Very mild 19.77%
    Lovage 19.57%
    Cedarleaf 19.3%
    Nitrile 18.77%
    Fenugreek 18.41%
    Parsley 18.41%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    6.24 (neutral)

    Molecular weight
    410.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1731°C

    Flash point

    • 245.36 ˚C est.

  • Synonyms

    • Lactupicrin
    • 65725-11-3
    • Lactopicrin
    • Benzeneacetic acid, 4-hydroxy-,(3aR,4S,9aS,9bR)-2,3,3a,4,5,7,9a,9b-octahydro-9-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-4-yl ester
    • C09490
    • MEGxp0_000597
    • ACon1_000375
    • Lactupicrin (Standard)
    • CHEBI:6360
    • orb1682243
    • SCHEMBL14215977
    • CHEBI:90275
    • GTPL12499
    • HY-N8290R
    • DTXSID80984273
    • HY-N8290
    • AKOS040761962
    • NCGC00169137-01
    • Benzeneacetic acid, 4-hydroxy-, 2,3,3a,4,5,7,9a,9b-octahydro-9-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aalpha,4alpha,9aalpha,9bbeta))-
    • DA-54767
    • MS-27071
    • CS-0142748
    • NS00094054
    • H59370
    • BRD-K08748182-001-01-9
    • Q27107162
    • (3aR,4S,9aS,9bR)-9-(Hydroxymethyl)-6-methyl-3-methylene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate
    • (3aR,4S,9aS,9bR)-9-(Hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl (4-hydroxyphenyl)acetate
    • 9-(Hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl (4-hydroxyphenyl)acetate
    • 65725-11-3

  • Applications

    Lactupicrin (CAS 65725-11-3) is primarily used as an odor-active ingredient in perfumery, often functioning as a fixative or note enhancer to extend fragrance longevity; it is evaluated for cosmetics and personal care formulations where it contributes to fragrance profiles; it may be employed as a flavor/aroma ingredient in approved food and beverage applications, subject to regulatory compliance; in household products and cleaning formulations, it serves as a fragrance component to impart scent; in coatings, inks, and some polymer-related formulations, it can be incorporated as a fragrance additive or intermediate in custom scent formulations; it can also be used as an intermediate in organic synthesis for the preparation of more complex aroma compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 25.39
    methanol 51.33
    isopropanol 17.86
    water 0.08
    ethyl acetate 15.26
    n-propanol 26.57
    acetone 146.68
    n-butanol 20.08
    acetonitrile 23.94
    DMF 159.37
    toluene 3.26
    isobutanol 11.82
    1,4-dioxane 77.04
    methyl acetate 26.29
    THF 232.91
    2-butanone 68.73
    n-pentanol 17.78
    sec-butanol 10.84
    n-hexane 0.06
    ethylene glycol 8.22
    NMP 100.79
    cyclohexane 0.17
    DMSO 432.02
    n-butyl acetate 9.4
    n-octanol 6.06
    chloroform 27.57
    n-propyl acetate 14.32
    acetic acid 83.5
    dichloromethane 27.22
    cyclohexanone 95.82
    propylene glycol 9.09
    isopropyl acetate 8.14
    DMAc 207.77
    2-ethoxyethanol 71.88
    isopentanol 12.95
    n-heptane 0.06
    ethyl formate 23.27
    1,2-dichloroethane 16.0
    n-hexanol 7.59
    2-methoxyethanol 108.46
    isobutyl acetate 7.06
    tetrachloromethane 1.37
    n-pentyl acetate 10.68
    transcutol 48.43
    n-heptanol 7.33
    ethylbenzene 1.59
    MIBK 12.68
    2-propoxyethanol 48.92
    tert-butanol 10.92
    MTBE 3.14
    2-butoxyethanol 29.04
    propionic acid 23.88
    o-xylene 1.73
    formic acid 43.06
    diethyl ether 6.01
    m-xylene 1.51
    p-xylene 2.66
    chlorobenzene 5.12
    dimethyl carbonate 19.43
    n-octane 0.07
    formamide 67.07
    cyclopentanone 135.48
    2-pentanone 36.1
    anisole 9.51
    cyclopentyl methyl ether 12.5
    gamma-butyrolactone 92.7
    1-methoxy-2-propanol 57.69
    pyridine 47.47
    3-pentanone 20.1
    furfural 57.08
    n-dodecane 0.12
    diethylene glycol 42.61
    diisopropyl ether 0.75
    tert-amyl alcohol 8.06
    acetylacetone 46.38
    n-hexadecane 0.14
    acetophenone 18.16
    methyl propionate 21.37
    isopentyl acetate 8.6
    trichloroethylene 37.57
    n-nonanol 6.68
    cyclohexanol 11.98
    benzyl alcohol 19.72
    2-ethylhexanol 3.7
    isooctanol 5.51
    dipropyl ether 3.51
    1,2-dichlorobenzene 4.65
    ethyl lactate 13.41
    propylene carbonate 27.77
    n-methylformamide 70.91
    2-pentanol 5.04
    n-pentane 0.05
    1-propoxy-2-propanol 21.78
    1-methoxy-2-propyl acetate 16.69
    2-(2-methoxypropoxy) propanol 24.98
    mesitylene 0.78
    ε-caprolactone 52.41
    p-cymene 1.13
    epichlorohydrin 97.71
    1,1,1-trichloroethane 6.97
    2-aminoethanol 16.19
    morpholine-4-carbaldehyde 115.0
    sulfolane 132.65
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 34.91
    n-hexyl acetate 12.44
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 31.61
    sec-butyl acetate 6.33
    tert-butyl acetate 7.85
    decalin 0.13
    glycerin 22.87
    diglyme 56.49
    acrylic acid 26.93
    isopropyl myristate 4.73
    n-butyric acid 30.66
    acetyl acetate 12.59
    di(2-ethylhexyl) phthalate 9.38
    ethyl propionate 10.63
    nitromethane 138.45
    1,2-diethoxyethane 13.83
    benzonitrile 14.68
    trioctyl phosphate 6.63
    1-bromopropane 4.34
    gamma-valerolactone 182.33
    n-decanol 4.53
    triethyl phosphate 6.03
    4-methyl-2-pentanol 3.17
    propionitrile 20.34
    vinylene carbonate 28.46
    1,1,2-trichlorotrifluoroethane 61.96
    DMS 12.28
    cumene 1.01
    2-octanol 3.94
    2-hexanone 27.18
    octyl acetate 7.82
    limonene 1.48
    1,2-dimethoxyethane 93.84
    ethyl orthosilicate 5.21
    tributyl phosphate 7.05
    diacetone alcohol 24.22
    N,N-dimethylaniline 6.06
    acrylonitrile 31.03
    aniline 9.81
    1,3-propanediol 40.34
    bromobenzene 3.83
    dibromomethane 11.24
    1,1,2,2-tetrachloroethane 27.69
    2-methyl-cyclohexyl acetate 9.85
    tetrabutyl urea 14.53
    diisobutyl methanol 1.83
    2-phenylethanol 13.9
    styrene 2.16
    dioctyl adipate 11.07
    dimethyl sulfate 34.08
    ethyl butyrate 8.34
    methyl lactate 22.06
    butyl lactate 14.1
    diethyl carbonate 6.3
    propanediol butyl ether 21.39
    triethyl orthoformate 7.09
    p-tert-butyltoluene 0.87
    methyl 4-tert-butylbenzoate 15.3
    morpholine 91.98
    tert-butylamine 1.95
    n-dodecanol 2.97
    dimethoxymethane 81.96
    ethylene carbonate 24.95
    cyrene 39.62
    2-ethoxyethyl acetate 19.12
    2-ethylhexyl acetate 6.36
    1,2,4-trichlorobenzene 7.64
    4-methylpyridine 28.78
    dibutyl ether 4.09
    2,6-dimethyl-4-heptanol 1.83
    DEF 36.94
    dimethyl isosorbide 34.74
    tetrachloroethylene 13.54
    eugenol 20.68
    triacetin 15.68
    span 80 18.54
    1,4-butanediol 19.23
    1,1-dichloroethane 10.03
    2-methyl-1-pentanol 12.05
    methyl formate 54.74
    2-methyl-1-butanol 11.26
    n-decane 0.2
    butyronitrile 16.25
    3,7-dimethyl-1-octanol 4.12
    1-chlorooctane 1.58
    1-chlorotetradecane 0.61
    n-nonane 0.14
    undecane 0.15
    tert-butylcyclohexane 0.08
    cyclooctane 0.05
    cyclopentanol 19.01
    tetrahydropyran 35.86
    tert-amyl methyl ether 2.99
    2,5,8-trioxanonane 42.6
    1-hexene 0.63
    2-isopropoxyethanol 33.28
    2,2,2-trifluoroethanol 23.22
    methyl butyrate 18.29

    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