Gentianal

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  • Identifiers

    CAS number
    53848-05-8

    Molecular formula
    C10H11NO3

    SMILES
    CC1C2=CNC(=O)C(=C2CCO1)C=O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 40.23%
    Nutty 38.78%
    Burnt 34.43%
    Roasted 32.0%
    Caramellic 31.18%
    Coumarinic 30.51%
    Bitter 27.44%
    Hay 26.29%
    Odorless 26.08%
    Tobacco 25.14%

     

    Flavor
    Bitter 77.14%
    Bread crust 20.69%
    Lovage 20.57%
    Taco 19.89%
    Fenugreek 19.78%
    Roasted peanuts 19.6%
    Odorless 19.55%
    Maple syrup 19.34%
    Nitrile 19.32%
    Orange flower 19.31%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    -0.9

    pKa est.
    7.16 (neutral)

    Molecular weight
    193.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    383°C

    Flash point

    • 193.59 ˚C est.

  • Synonyms

    • Gentianal
    • 53848-05-8
    • 1-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbaldehyde
    • 3,4,6,7-Tetrahydro-1-methyl-6-oxo-1H-pyrano(3,4-c)pyridine-5-carboxaldehyde
    • 1-methyl-6-oxo-1,3,4,7-tetrahydropyrano(3,4-c)pyridine-5-carbaldehyde
    • RefChem:142899
    • SCHEMBL29364527
    • DTXSID10968622
    • 6-Hydroxy-1-methyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbaldehyde
    • 1H-Pyrano(3,4-c)pyridine-5-carboxaldehyde, 3,4,6,7-tetrahydro-1-methyl-6-oxo-
    • 53848-05-8

  • Applications

    Gentianal (CAS 53848-05-8) is typically used as an odorant/fragrance ingredient. In practice, it may be employed in perfumery and fragrance formulations to contribute aromatic notes; it can be included in cosmetics and personal care products for fragrance purposes; and it is compatible with household and cleaning products to provide pleasant scent profiles. Its use is generally subject to regulatory approvals and formulation constraints, and is evaluated for compatibility with other ingredients and product claims.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.88
    methanol 2.54
    isopropanol 1.01
    water 0.37
    ethyl acetate 7.26
    n-propanol 1.06
    acetone 7.83
    n-butanol 1.31
    acetonitrile 8.4
    DMF 36.31
    toluene 1.81
    isobutanol 1.28
    1,4-dioxane 9.28
    methyl acetate 8.46
    THF 24.14
    2-butanone 7.14
    n-pentanol 1.3
    sec-butanol 0.85
    n-hexane 0.03
    ethylene glycol 2.57
    NMP 70.13
    cyclohexane 0.05
    DMSO 81.62
    n-butyl acetate 7.7
    n-octanol 1.17
    chloroform 8.59
    n-propyl acetate 5.61
    acetic acid 10.47
    dichloromethane 18.91
    cyclohexanone 20.08
    propylene glycol 1.13
    isopropyl acetate 5.03
    DMAc 48.29
    2-ethoxyethanol 8.05
    isopentanol 2.46
    n-heptane 0.11
    ethyl formate 6.94
    1,2-dichloroethane 14.24
    n-hexanol 2.14
    2-methoxyethanol 16.32
    isobutyl acetate 4.0
    tetrachloromethane 1.79
    n-pentyl acetate 4.45
    transcutol 30.06
    n-heptanol 1.74
    ethylbenzene 1.17
    MIBK 5.98
    2-propoxyethanol 13.97
    tert-butanol 2.75
    MTBE 1.21
    2-butoxyethanol 7.89
    propionic acid 5.51
    o-xylene 2.32
    formic acid 10.89
    diethyl ether 0.9
    m-xylene 2.61
    p-xylene 2.07
    chlorobenzene 5.25
    dimethyl carbonate 9.35
    n-octane 0.06
    formamide 21.73
    cyclopentanone 33.04
    2-pentanone 6.52
    anisole 4.38
    cyclopentyl methyl ether 6.08
    gamma-butyrolactone 53.17
    1-methoxy-2-propanol 10.52
    pyridine 10.81
    3-pentanone 5.69
    furfural 52.58
    n-dodecane 0.09
    diethylene glycol 20.2
    diisopropyl ether 0.64
    tert-amyl alcohol 1.95
    acetylacetone 17.1
    n-hexadecane 0.11
    acetophenone 9.87
    methyl propionate 9.42
    isopentyl acetate 8.17
    trichloroethylene 31.18
    n-nonanol 1.37
    cyclohexanol 2.3
    benzyl alcohol 5.93
    2-ethylhexanol 2.36
    isooctanol 1.91
    dipropyl ether 2.1
    1,2-dichlorobenzene 8.19
    ethyl lactate 6.46
    propylene carbonate 22.7
    n-methylformamide 17.27
    2-pentanol 0.88
    n-pentane 0.03
    1-propoxy-2-propanol 8.79
    1-methoxy-2-propyl acetate 14.77
    2-(2-methoxypropoxy) propanol 12.97
    mesitylene 1.7
    ε-caprolactone 19.16
    p-cymene 2.42
    epichlorohydrin 53.9
    1,1,1-trichloroethane 9.58
    2-aminoethanol 2.63
    morpholine-4-carbaldehyde 46.21
    sulfolane 79.12
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 9.08
    n-hexyl acetate 4.53
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 12.16
    sec-butyl acetate 3.99
    tert-butyl acetate 7.05
    decalin 0.17
    glycerin 7.67
    diglyme 27.26
    acrylic acid 8.6
    isopropyl myristate 2.61
    n-butyric acid 7.5
    acetyl acetate 8.21
    di(2-ethylhexyl) phthalate 5.86
    ethyl propionate 6.1
    nitromethane 44.43
    1,2-diethoxyethane 5.83
    benzonitrile 10.44
    trioctyl phosphate 3.51
    1-bromopropane 2.15
    gamma-valerolactone 50.87
    n-decanol 1.15
    triethyl phosphate 7.39
    4-methyl-2-pentanol 1.32
    propionitrile 6.06
    vinylene carbonate 22.78
    1,1,2-trichlorotrifluoroethane 30.67
    DMS 11.14
    cumene 1.42
    2-octanol 1.0
    2-hexanone 5.26
    octyl acetate 3.35
    limonene 2.48
    1,2-dimethoxyethane 15.3
    ethyl orthosilicate 6.0
    tributyl phosphate 4.9
    diacetone alcohol 13.26
    N,N-dimethylaniline 4.52
    acrylonitrile 12.35
    aniline 4.76
    1,3-propanediol 5.22
    bromobenzene 4.79
    dibromomethane 6.78
    1,1,2,2-tetrachloroethane 17.23
    2-methyl-cyclohexyl acetate 7.95
    tetrabutyl urea 7.08
    diisobutyl methanol 1.91
    2-phenylethanol 7.03
    styrene 1.21
    dioctyl adipate 5.58
    dimethyl sulfate 31.16
    ethyl butyrate 7.36
    methyl lactate 9.99
    butyl lactate 6.05
    diethyl carbonate 7.19
    propanediol butyl ether 5.47
    triethyl orthoformate 6.37
    p-tert-butyltoluene 2.12
    methyl 4-tert-butylbenzoate 11.67
    morpholine 10.46
    tert-butylamine 0.99
    n-dodecanol 0.95
    dimethoxymethane 15.62
    ethylene carbonate 17.38
    cyrene 20.96
    2-ethoxyethyl acetate 9.62
    2-ethylhexyl acetate 6.34
    1,2,4-trichlorobenzene 11.66
    4-methylpyridine 12.22
    dibutyl ether 1.46
    2,6-dimethyl-4-heptanol 1.91
    DEF 12.26
    dimethyl isosorbide 30.55
    tetrachloroethylene 11.19
    eugenol 11.75
    triacetin 10.98
    span 80 7.26
    1,4-butanediol 2.38
    1,1-dichloroethane 6.51
    2-methyl-1-pentanol 2.27
    methyl formate 17.02
    2-methyl-1-butanol 1.69
    n-decane 0.11
    butyronitrile 4.58
    3,7-dimethyl-1-octanol 1.84
    1-chlorooctane 0.74
    1-chlorotetradecane 0.45
    n-nonane 0.08
    undecane 0.1
    tert-butylcyclohexane 0.16
    cyclooctane 0.04
    cyclopentanol 3.7
    tetrahydropyran 3.2
    tert-amyl methyl ether 1.54
    2,5,8-trioxanonane 21.93
    1-hexene 0.19
    2-isopropoxyethanol 6.16
    2,2,2-trifluoroethanol 13.19
    methyl butyrate 8.23

    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