Negletein

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  • Identifiers

    CAS number
    29550-13-8

    Molecular formula
    C16H12O5

    SMILES
    COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 56.01%
    Burnt 39.37%
    Odorless 37.18%
    Spicy 33.97%
    Smoky 31.66%
    Fruity 29.19%
    Balsamic 28.74%
    Vanilla 28.66%
    Medicinal 26.68%
    Sweet 25.59%

     

    Flavor
    Bitter 87.89%
    Eugenol 20.8%
    Sweet 20.51%
    Parsley 20.46%
    Curry 20.3%
    Lovage 20.25%
    Ham 20.1%
    Cedarleaf 19.98%
    Sweet-like 19.95%
    Very strong 19.83%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    9.07 (weak base)

    Molecular weight
    284.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    694°C

    Flash point

    • 196.52 ˚C est.

  • Synonyms

    • Negletein
    • 29550-13-8
    • 5,6-dihydroxy-7-methoxy-2-phenylchromen-4-one
    • DTXSID50183736
    • RefChem:165000
    • DTXCID90106227
    • 5,6-Dihydroxy-7-methoxyflavone
    • 5,6-Dihydroxy-7-methoxy-2-phenyl-4H-chromen-4-one
    • Baicalein-7-methylether
    • 7-O-Methylbaicalein
    • 4H-1-Benzopyran-4-one, 5,6-dihydroxy-7-methoxy-2-phenyl-
    • MFCD00017458
    • CHEMBL296800
    • 5,6-Dihydroxy-7-methoxy-2-phenyl-chromen-4-one
    • ST055981
    • neglectein
    • Baicalein-7-methyl ether
    • SCHEMBL718970
    • orb1304685
    • SCHEMBL30152130
    • CHEBI:190121
    • HY-N4285
    • BDBM50212750
    • LMPK12111097
    • AKOS024282370
    • EBC-615792
    • FD65958
    • MS-24037
    • DB-047599
    • CS-0032637
    • E80605
    • 5,6-Dihydroxy-7-methoxy-2-phenyl-4H-1-benzopyran-4-one
    • NCGC00385058-01!5,6-dihydroxy-7-methoxy-2-phenylchromen-4-one
    • 29550-13-8

  • Applications

    Negletein (CAS 29550-13-8) is an organic compound that is typically encountered as an intermediate in chemical synthesis and can act as a solvent or odorant in formulation approaches across several industries. In perfumery and fragrance, it may function as a fragrance ingredient or odor carrier; in cosmetics and personal care, it may be evaluated as a scent component within formulations; in household products, it can be used as a fragrance additive and solvent; in coatings and inks, it may be used as a processing solvent or aid; in polymers/plastics, it may be explored as a processing aid or modifier; in cleaning applications, it may act as a solvent or fragrance carrier, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.0
    methanol 0.76
    isopropanol 1.17
    water 0.0
    ethyl acetate 2.54
    n-propanol 1.53
    acetone 3.55
    n-butanol 1.43
    acetonitrile 1.16
    DMF 19.34
    toluene 0.62
    isobutanol 1.28
    1,4-dioxane 5.9
    methyl acetate 3.58
    THF 47.71
    2-butanone 6.39
    n-pentanol 0.99
    sec-butanol 1.73
    n-hexane 0.01
    ethylene glycol 1.36
    NMP 21.02
    cyclohexane 0.02
    DMSO 91.6
    n-butyl acetate 3.08
    n-octanol 0.56
    chloroform 1.26
    n-propyl acetate 2.39
    acetic acid 3.84
    dichloromethane 2.11
    cyclohexanone 8.42
    propylene glycol 1.5
    isopropyl acetate 2.7
    DMAc 37.06
    2-ethoxyethanol 6.38
    isopentanol 1.96
    n-heptane 0.04
    ethyl formate 1.36
    1,2-dichloroethane 3.51
    n-hexanol 1.2
    2-methoxyethanol 16.95
    isobutyl acetate 1.5
    tetrachloromethane 0.11
    n-pentyl acetate 1.77
    transcutol 29.5
    n-heptanol 0.86
    ethylbenzene 0.45
    MIBK 3.26
    2-propoxyethanol 10.07
    tert-butanol 2.76
    MTBE 2.09
    2-butoxyethanol 4.77
    propionic acid 2.52
    o-xylene 0.64
    formic acid 1.93
    diethyl ether 1.34
    m-xylene 0.47
    p-xylene 0.59
    chlorobenzene 0.81
    dimethyl carbonate 3.89
    n-octane 0.02
    formamide 5.11
    cyclopentanone 18.23
    2-pentanone 3.75
    anisole 2.37
    cyclopentyl methyl ether 5.9
    gamma-butyrolactone 18.14
    1-methoxy-2-propanol 12.88
    pyridine 5.89
    3-pentanone 3.23
    furfural 13.82
    n-dodecane 0.04
    diethylene glycol 11.02
    diisopropyl ether 0.48
    tert-amyl alcohol 3.08
    acetylacetone 7.71
    n-hexadecane 0.04
    acetophenone 3.53
    methyl propionate 4.1
    isopentyl acetate 3.67
    trichloroethylene 7.94
    n-nonanol 0.74
    cyclohexanol 1.92
    benzyl alcohol 2.48
    2-ethylhexanol 1.3
    isooctanol 1.0
    dipropyl ether 1.8
    1,2-dichlorobenzene 1.14
    ethyl lactate 2.93
    propylene carbonate 5.14
    n-methylformamide 4.36
    2-pentanol 1.13
    n-pentane 0.01
    1-propoxy-2-propanol 7.34
    1-methoxy-2-propyl acetate 8.44
    2-(2-methoxypropoxy) propanol 8.4
    mesitylene 0.3
    ε-caprolactone 7.36
    p-cymene 0.79
    epichlorohydrin 30.65
    1,1,1-trichloroethane 1.26
    2-aminoethanol 2.25
    morpholine-4-carbaldehyde 19.49
    sulfolane 47.19
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 9.56
    n-hexyl acetate 2.14
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 8.96
    sec-butyl acetate 2.22
    tert-butyl acetate 4.78
    decalin 0.05
    glycerin 6.9
    diglyme 21.59
    acrylic acid 3.13
    isopropyl myristate 1.31
    n-butyric acid 2.84
    acetyl acetate 2.11
    di(2-ethylhexyl) phthalate 1.84
    ethyl propionate 2.98
    nitromethane 10.46
    1,2-diethoxyethane 5.39
    benzonitrile 1.97
    trioctyl phosphate 1.18
    1-bromopropane 1.01
    gamma-valerolactone 23.47
    n-decanol 0.61
    triethyl phosphate 2.93
    4-methyl-2-pentanol 1.05
    propionitrile 1.87
    vinylene carbonate 3.87
    1,1,2-trichlorotrifluoroethane 19.54
    DMS 4.58
    cumene 0.42
    2-octanol 0.54
    2-hexanone 3.08
    octyl acetate 1.5
    limonene 1.09
    1,2-dimethoxyethane 14.74
    ethyl orthosilicate 2.56
    tributyl phosphate 1.66
    diacetone alcohol 10.98
    N,N-dimethylaniline 2.13
    acrylonitrile 3.4
    aniline 2.27
    1,3-propanediol 4.52
    bromobenzene 0.67
    dibromomethane 0.89
    1,1,2,2-tetrachloroethane 6.19
    2-methyl-cyclohexyl acetate 3.15
    tetrabutyl urea 2.78
    diisobutyl methanol 1.22
    2-phenylethanol 3.21
    styrene 0.47
    dioctyl adipate 2.61
    dimethyl sulfate 13.31
    ethyl butyrate 3.03
    methyl lactate 5.95
    butyl lactate 2.8
    diethyl carbonate 2.42
    propanediol butyl ether 3.46
    triethyl orthoformate 3.25
    p-tert-butyltoluene 0.74
    methyl 4-tert-butylbenzoate 5.05
    morpholine 10.71
    tert-butylamine 0.95
    n-dodecanol 0.51
    dimethoxymethane 12.95
    ethylene carbonate 2.82
    cyrene 8.24
    2-ethoxyethyl acetate 4.34
    2-ethylhexyl acetate 2.7
    1,2,4-trichlorobenzene 2.17
    4-methylpyridine 4.01
    dibutyl ether 1.34
    2,6-dimethyl-4-heptanol 1.22
    DEF 6.71
    dimethyl isosorbide 18.68
    tetrachloroethylene 2.94
    eugenol 5.36
    triacetin 4.29
    span 80 4.26
    1,4-butanediol 1.04
    1,1-dichloroethane 1.06
    2-methyl-1-pentanol 1.72
    methyl formate 3.03
    2-methyl-1-butanol 1.84
    n-decane 0.05
    butyronitrile 1.35
    3,7-dimethyl-1-octanol 1.02
    1-chlorooctane 0.35
    1-chlorotetradecane 0.19
    n-nonane 0.03
    undecane 0.04
    tert-butylcyclohexane 0.06
    cyclooctane 0.01
    cyclopentanol 3.0
    tetrahydropyran 3.99
    tert-amyl methyl ether 2.66
    2,5,8-trioxanonane 16.1
    1-hexene 0.14
    2-isopropoxyethanol 4.42
    2,2,2-trifluoroethanol 1.84
    methyl butyrate 3.56

    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