7-Acetylintermedine

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  • Identifiers

    CAS number
    74243-01-9

    Molecular formula
    C17H27NO6

    SMILES
    C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O)O

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Odorless 67.09%
    Cooling 25.28%
    Milky 23.99%
    Buttery 21.09%
    Savory 19.07%
    Mint 18.7%
    Sweet 18.16%
    Nutty 17.09%
    Lactonic 16.59%
    Roasted 16.57%

     

    Flavor
    Bitter 78.31%
    Odorless 37.87%
    Bland 29.11%
    Fruity 25.89%
    Sweet-like 23.25%
    Very mild 23.15%
    Mild 22.37%
    Cedarleaf 18.64%
    Heather 18.39%
    Broom 18.35%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.1

    pKa est.
    7.14 (neutral)

    Molecular weight
    341.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    435°C

    Flash point

    • 223.27 ˚C est.

  • Synonyms

    • 7-Acetylintermedine
    • 74243-01-9
    • DTXSID201019870
    • Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (1R-(1alpha,7(2S*,3R*),7abeta))-
    • Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((1R,7aR)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (2S,3R)-
    • Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, [(1R,7aR)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester, (2S,3R)-
    • Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, [1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester, [1R-[1alpha,7(2S*,3R*),7abeta]]-
    • RefChem:545312
    • DTXCID701477738
    • Acetylintermedine
    • [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
    • Intermedine 1-acetate
    • O-Acetylintermedine
    • RW5M8C9CEX
    • orb1690296
    • SCHEMBL29901765
    • CHEBI:80702
    • 7-O-Acetylintermedine , HPLC Grade
    • MFCD31631254
    • MSK167134
    • AKOS040758324
    • DA-60553
    • HY-127011
    • CS-0091352
    • NS00094176
    • Q27149735
    • ((1R,7aR)-1-acetoxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl (2S,3R)-2,3-dihydroxy-2-isopropylbutanoate
    • [(1R,7aR)-1-(Acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S,3R)-2,3-dihydroxy-2-(propan-2-yl)butanoate
    • Acetylintermedine; Intermedine 1-Acetate; O-Acetylintermedine; (2S,3R)-(1R,7ar)-1-Acetoxy-2,3,5,7a-tetrahydro-1H pyrrolizin-7-yl)methyl 2,3-dihydroxy-2-isopropylbutanoate
    • 74243-01-9

  • Applications

    7-Acetylintermedine (CAS 74243-01-9) may be used as a synthetic intermediate in the production of tropane alkaloids and their derivatives; it can be employed in pharmaceutical research and medicinal chemistry as a building block for structure–activity relationship (SAR) exploration; it may serve as a starting material for chiral synthesis in specialty chemicals; it can function as an analytical reference compound for quality control and impurity profiling of alkaloid products; and it is used in academic and industrial studies of tropane alkaloid biosynthesis and metabolism.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 214.94
    methanol 449.39
    isopropanol 127.63
    water 6.1
    ethyl acetate 78.87
    n-propanol 165.5
    acetone 152.2
    n-butanol 134.01
    acetonitrile 59.43
    DMF 349.06
    toluene 15.94
    isobutanol 92.83
    1,4-dioxane 143.43
    methyl acetate 62.56
    THF 268.73
    2-butanone 89.25
    n-pentanol 76.0
    sec-butanol 108.72
    n-hexane 1.32
    ethylene glycol 73.55
    NMP 248.73
    cyclohexane 2.14
    DMSO 478.65
    n-butyl acetate 29.65
    n-octanol 22.91
    chloroform 247.75
    n-propyl acetate 32.88
    acetic acid 512.41
    dichloromethane 224.66
    cyclohexanone 141.95
    propylene glycol 80.81
    isopropyl acetate 45.71
    DMAc 285.4
    2-ethoxyethanol 225.54
    isopentanol 86.05
    n-heptane 0.85
    ethyl formate 75.49
    1,2-dichloroethane 113.88
    n-hexanol 46.41
    2-methoxyethanol 407.24
    isobutyl acetate 20.87
    tetrachloromethane 23.62
    n-pentyl acetate 31.61
    transcutol 282.9
    n-heptanol 28.06
    ethylbenzene 8.32
    MIBK 52.71
    2-propoxyethanol 164.29
    tert-butanol 91.9
    MTBE 29.5
    2-butoxyethanol 96.96
    propionic acid 121.03
    o-xylene 12.98
    formic acid 525.63
    diethyl ether 47.61
    m-xylene 13.66
    p-xylene 10.46
    chlorobenzene 30.62
    dimethyl carbonate 47.31
    n-octane 0.63
    formamide 490.87
    cyclopentanone 172.71
    2-pentanone 92.65
    anisole 25.38
    cyclopentyl methyl ether 58.59
    gamma-butyrolactone 205.07
    1-methoxy-2-propanol 251.32
    pyridine 87.03
    3-pentanone 55.16
    furfural 191.53
    n-dodecane 0.6
    diethylene glycol 179.07
    diisopropyl ether 9.27
    tert-amyl alcohol 81.0
    acetylacetone 112.47
    n-hexadecane 0.68
    acetophenone 42.73
    methyl propionate 73.51
    isopentyl acetate 30.44
    trichloroethylene 252.75
    n-nonanol 22.73
    cyclohexanol 75.01
    benzyl alcohol 55.75
    2-ethylhexanol 17.97
    isooctanol 21.42
    dipropyl ether 13.55
    1,2-dichlorobenzene 33.9
    ethyl lactate 39.99
    propylene carbonate 90.0
    n-methylformamide 234.24
    2-pentanol 63.41
    n-pentane 1.84
    1-propoxy-2-propanol 78.95
    1-methoxy-2-propyl acetate 59.14
    2-(2-methoxypropoxy) propanol 69.0
    mesitylene 7.26
    ε-caprolactone 140.25
    p-cymene 6.4
    epichlorohydrin 256.31
    1,1,1-trichloroethane 62.77
    2-aminoethanol 168.04
    morpholine-4-carbaldehyde 247.3
    sulfolane 251.38
    2,2,4-trimethylpentane 1.5
    2-methyltetrahydrofuran 110.43
    n-hexyl acetate 41.03
    isooctane 0.9
    2-(2-butoxyethoxy)ethanol 107.35
    sec-butyl acetate 22.4
    tert-butyl acetate 43.94
    decalin 1.37
    glycerin 178.44
    diglyme 175.03
    acrylic acid 134.05
    isopropyl myristate 12.25
    n-butyric acid 167.59
    acetyl acetate 56.14
    di(2-ethylhexyl) phthalate 23.53
    ethyl propionate 33.31
    nitromethane 433.75
    1,2-diethoxyethane 44.38
    benzonitrile 40.73
    trioctyl phosphate 16.2
    1-bromopropane 44.61
    gamma-valerolactone 293.34
    n-decanol 14.28
    triethyl phosphate 16.9
    4-methyl-2-pentanol 31.96
    propionitrile 44.61
    vinylene carbonate 95.56
    1,1,2-trichlorotrifluoroethane 266.17
    DMS 37.78
    cumene 6.6
    2-octanol 16.83
    2-hexanone 40.0
    octyl acetate 19.27
    limonene 9.07
    1,2-dimethoxyethane 169.93
    ethyl orthosilicate 16.28
    tributyl phosphate 17.83
    diacetone alcohol 92.51
    N,N-dimethylaniline 19.67
    acrylonitrile 66.63
    aniline 45.07
    1,3-propanediol 225.71
    bromobenzene 25.12
    dibromomethane 120.6
    1,1,2,2-tetrachloroethane 180.08
    2-methyl-cyclohexyl acetate 25.14
    tetrabutyl urea 26.31
    diisobutyl methanol 10.44
    2-phenylethanol 48.9
    styrene 9.18
    dioctyl adipate 23.17
    dimethyl sulfate 96.6
    ethyl butyrate 22.78
    methyl lactate 80.14
    butyl lactate 41.9
    diethyl carbonate 15.7
    propanediol butyl ether 86.79
    triethyl orthoformate 20.41
    p-tert-butyltoluene 5.87
    methyl 4-tert-butylbenzoate 45.84
    morpholine 214.17
    tert-butylamine 29.25
    n-dodecanol 9.16
    dimethoxymethane 212.89
    ethylene carbonate 77.45
    cyrene 89.78
    2-ethoxyethyl acetate 58.57
    2-ethylhexyl acetate 20.98
    1,2,4-trichlorobenzene 44.99
    4-methylpyridine 68.56
    dibutyl ether 12.15
    2,6-dimethyl-4-heptanol 10.44
    DEF 107.78
    dimethyl isosorbide 102.35
    tetrachloroethylene 125.19
    eugenol 57.14
    triacetin 53.16
    span 80 55.88
    1,4-butanediol 98.65
    1,1-dichloroethane 82.63
    2-methyl-1-pentanol 57.96
    methyl formate 154.69
    2-methyl-1-butanol 84.98
    n-decane 1.16
    butyronitrile 50.9
    3,7-dimethyl-1-octanol 20.58
    1-chlorooctane 7.37
    1-chlorotetradecane 2.6
    n-nonane 0.94
    undecane 0.8
    tert-butylcyclohexane 1.04
    cyclooctane 0.88
    cyclopentanol 95.29
    tetrahydropyran 85.35
    tert-amyl methyl ether 29.68
    2,5,8-trioxanonane 117.51
    1-hexene 6.38
    2-isopropoxyethanol 105.83
    2,2,2-trifluoroethanol 210.64
    methyl butyrate 47.13

    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