Baptifoline

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  • Identifiers

    CAS number
    732-50-3

    Molecular formula
    C15H20N2O2

    SMILES
    C1CN2C[C@H]3C[C@@H]([C@H]2C[C@H]1O)CN4C3=CC=CC4=O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 44.26%
    Nutty 37.28%
    Animal 29.89%
    Roasted 29.25%
    Popcorn 29.1%
    Sweet 25.78%
    Fishy 24.82%
    Burnt 23.03%
    Spicy 19.79%
    Bitter 18.38%

     

    Flavor
    Bitter 88.02%
    Alkaline 21.06%
    Sweet-like 20.24%
    Cedarleaf 19.91%
    Cereal 19.91%
    Animal 19.68%
    Indole 18.99%
    Shrimp 18.98%
    Very strong 18.86%
    Nitrile 18.42%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    8.03 (weak base)

    Molecular weight
    260.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    525°C

    Flash point

    • 218.82 ˚C est.

  • Synonyms

    • Baptifoline
    • 732-50-3
    • 27F71M186X
    • 7,14-Methano-4H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one, 7,7a,8,9,10,11,13,14-octahydro-9-hydroxy-, (7R-(7alpha,7abeta,9alpha,14alpha))-
    • DTXSID401318301
    • RefChem:29372
    • DTXCID101748113
    • 12-hydroxy-7,15-diazatetracyclo(7.7.1.02,7.010,15)heptadeca-2,4-dien-6-one
    • UNII-27F71M186X
    • (1R,9R,10R,12S)-12-Hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
    • (7R,7aR,9S,14R)-9-Hydroxy-7,7a,8,9,10,11,13,14-octahydro-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocin-4(6H)-one
    • BAPTIFOLINE, (-)-
    • SCHEMBL564362
    • DA-61496
    • XB175860
    • 7,14-METHANO-2H,11H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-11-ONE, 1,3,4,6,7,13,14,14A-OCTAHYDRO-2-HYDROXY-, (2S,7R,14R,14AR)-
    • 7,14-METHANO-2H,11H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-11-ONE, 1,3,4,6,7,13,14,14A-OCTAHYDRO-2-HYDROXY-, (2S-(2.ALPHA.,7.ALPHA.,14.ALPHA.,14A.BETA.))-
    • 7,14-METHANO-4H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-4-ONE, 7,7A,8,9,10,11,13,14-OCTAHYDRO-9-HYDROXY-, (7R-(7.ALPHA.,7A.BETA.,9.ALPHA.,14.ALPHA.))-
    • 732-50-3

  • Applications

    Baptifoline (CAS 732-50-3) has potential applications as a fragrance ingredient and odorant in perfumery and cosmetics, where it may function as a scent component; it may be used as an intermediate or processing aid in organic synthesis for industrial manufacturing and for coatings, inks, and plastics; it is evaluated for use in household products and cleaning formulations as a fragrance additive; and it may serve as a processing aid or additive for polymer or coating systems, depending on formulation constraints and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.49
    methanol 5.66
    isopropanol 1.8
    water 4.02
    ethyl acetate 6.13
    n-propanol 2.1
    acetone 4.28
    n-butanol 2.62
    acetonitrile 2.68
    DMF 12.96
    toluene 3.81
    isobutanol 2.22
    1,4-dioxane 9.51
    methyl acetate 3.71
    THF 10.0
    2-butanone 4.54
    n-pentanol 2.31
    sec-butanol 1.14
    n-hexane 0.04
    ethylene glycol 7.99
    NMP 14.35
    cyclohexane 0.1
    DMSO 32.89
    n-butyl acetate 8.16
    n-octanol 1.23
    chloroform 16.45
    n-propyl acetate 4.87
    acetic acid 36.31
    dichloromethane 15.34
    cyclohexanone 15.85
    propylene glycol 2.7
    isopropyl acetate 5.64
    DMAc 26.1
    2-ethoxyethanol 17.91
    isopentanol 4.49
    n-heptane 0.11
    ethyl formate 8.92
    1,2-dichloroethane 9.6
    n-hexanol 3.75
    2-methoxyethanol 33.86
    isobutyl acetate 4.6
    tetrachloromethane 3.09
    n-pentyl acetate 5.22
    transcutol 71.13
    n-heptanol 2.86
    ethylbenzene 1.23
    MIBK 5.71
    2-propoxyethanol 28.54
    tert-butanol 2.48
    MTBE 0.66
    2-butoxyethanol 16.33
    propionic acid 8.29
    o-xylene 2.91
    formic acid 72.05
    diethyl ether 1.0
    m-xylene 4.19
    p-xylene 2.02
    chlorobenzene 5.68
    dimethyl carbonate 6.41
    n-octane 0.07
    formamide 55.11
    cyclopentanone 14.94
    2-pentanone 5.79
    anisole 2.34
    cyclopentyl methyl ether 3.99
    gamma-butyrolactone 24.41
    1-methoxy-2-propanol 17.95
    pyridine 12.81
    3-pentanone 4.09
    furfural 53.91
    n-dodecane 0.09
    diethylene glycol 58.02
    diisopropyl ether 0.67
    tert-amyl alcohol 1.57
    acetylacetone 13.48
    n-hexadecane 0.1
    acetophenone 7.6
    methyl propionate 5.84
    isopentyl acetate 8.34
    trichloroethylene 29.01
    n-nonanol 1.55
    cyclohexanol 3.21
    benzyl alcohol 8.45
    2-ethylhexanol 2.62
    isooctanol 2.88
    dipropyl ether 1.38
    1,2-dichlorobenzene 7.44
    ethyl lactate 7.96
    propylene carbonate 18.46
    n-methylformamide 13.32
    2-pentanol 1.46
    n-pentane 0.05
    1-propoxy-2-propanol 14.91
    1-methoxy-2-propyl acetate 16.71
    2-(2-methoxypropoxy) propanol 16.66
    mesitylene 2.41
    ε-caprolactone 16.26
    p-cymene 2.39
    epichlorohydrin 25.69
    1,1,1-trichloroethane 6.42
    2-aminoethanol 6.8
    morpholine-4-carbaldehyde 34.42
    sulfolane 29.15
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 3.79
    n-hexyl acetate 4.27
    isooctane 0.09
    2-(2-butoxyethoxy)ethanol 24.62
    sec-butyl acetate 3.63
    tert-butyl acetate 5.32
    decalin 0.15
    glycerin 22.43
    diglyme 37.88
    acrylic acid 13.65
    isopropyl myristate 1.99
    n-butyric acid 17.23
    acetyl acetate 8.86
    di(2-ethylhexyl) phthalate 6.33
    ethyl propionate 3.69
    nitromethane 34.94
    1,2-diethoxyethane 6.67
    benzonitrile 12.25
    trioctyl phosphate 3.74
    1-bromopropane 1.8
    gamma-valerolactone 45.69
    n-decanol 1.27
    triethyl phosphate 6.03
    4-methyl-2-pentanol 2.15
    propionitrile 2.99
    vinylene carbonate 23.31
    1,1,2-trichlorotrifluoroethane 54.61
    DMS 7.7
    cumene 1.35
    2-octanol 1.33
    2-hexanone 3.65
    octyl acetate 2.81
    limonene 1.97
    1,2-dimethoxyethane 12.62
    ethyl orthosilicate 4.99
    tributyl phosphate 4.85
    diacetone alcohol 11.97
    N,N-dimethylaniline 2.43
    acrylonitrile 6.63
    aniline 7.49
    1,3-propanediol 16.15
    bromobenzene 5.15
    dibromomethane 6.61
    1,1,2,2-tetrachloroethane 18.99
    2-methyl-cyclohexyl acetate 6.34
    tetrabutyl urea 5.96
    diisobutyl methanol 1.99
    2-phenylethanol 11.37
    styrene 1.19
    dioctyl adipate 4.41
    dimethyl sulfate 15.02
    ethyl butyrate 5.52
    methyl lactate 11.37
    butyl lactate 10.13
    diethyl carbonate 5.18
    propanediol butyl ether 12.69
    triethyl orthoformate 5.52
    p-tert-butyltoluene 2.04
    methyl 4-tert-butylbenzoate 11.07
    morpholine 9.93
    tert-butylamine 0.76
    n-dodecanol 1.02
    dimethoxymethane 11.67
    ethylene carbonate 18.44
    cyrene 20.82
    2-ethoxyethyl acetate 12.28
    2-ethylhexyl acetate 6.09
    1,2,4-trichlorobenzene 9.59
    4-methylpyridine 10.26
    dibutyl ether 1.07
    2,6-dimethyl-4-heptanol 1.99
    DEF 8.3
    dimethyl isosorbide 26.25
    tetrachloroethylene 18.09
    eugenol 15.1
    triacetin 11.16
    span 80 10.84
    1,4-butanediol 6.49
    1,1-dichloroethane 4.87
    2-methyl-1-pentanol 3.33
    methyl formate 12.66
    2-methyl-1-butanol 2.71
    n-decane 0.12
    butyronitrile 3.79
    3,7-dimethyl-1-octanol 2.11
    1-chlorooctane 0.54
    1-chlorotetradecane 0.34
    n-nonane 0.09
    undecane 0.1
    tert-butylcyclohexane 0.12
    cyclooctane 0.08
    cyclopentanol 3.37
    tetrahydropyran 3.27
    tert-amyl methyl ether 0.85
    2,5,8-trioxanonane 29.18
    1-hexene 0.2
    2-isopropoxyethanol 10.47
    2,2,2-trifluoroethanol 33.36
    methyl butyrate 5.14

    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