Daphnetin

Overview IFRA Request a quote

  • Identifiers

    CAS number
    486-35-1

    Molecular formula
    C9H6O4

    SMILES
    C1=CC(=C(C2=C1C=CC(=O)O2)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 51.69%
    Burnt 47.05%
    Odorless 46.63%
    Caramellic 33.95%
    Vanilla 27.15%
    Balsamic 23.8%
    Smoky 22.98%
    Sweet 22.24%
    Medicinal 21.59%
    Fruity 21.45%

     

    Flavor
    Bitter 79.82%
    Sweet 41.97%
    Almond 25.22%
    Fruity 23.47%
    Mild 22.4%
    Creamy 22.11%
    Tonka 21.84%
    Vanilla 21.17%
    Fragrant 21.1%
    Medical 20.98%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    7.26 (neutral)

    Molecular weight
    178.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    414°C

    Flash point

    • 183.03 ˚C est.

  • Synonyms

    • daphnetin
    • 486-35-1
    • 7,8-Dihydroxycoumarin
    • Daphnetol
    • 7,8-Dihydroxy-2H-chromen-2-one
    • 7,8-dihydroxychromen-2-one
    • 7,8-Dihydroxy-2H-1-benzopyran-2-one
    • 2H-1-Benzopyran-2-one, 7,8-dihydroxy-
    • TCMDC-125839
    • COUMARIN, 7,8-DIHYDROXY-
    • 7,8-DIHYDROXY-2H-BENZOPYRAN-2-ONE
    • EINECS 207-632-8
    • NSC 633563
    • BRN 0009372
    • CHEBI:17313
    • XC84571RD2
    • DAPHNETIN [MI]
    • MFCD00016977
    • NSC-633563
    • CHEMBL244948
    • DTXSID00197560
    • 5-18-03-00211 (Beilstein Handbook Reference)
    • NSC633563
    • SMR001230713
    • SR-01000075820
    • 7,8-dihydroxy-2H-chromen-2-one hemihydrate
    • UNII-XC84571RD2
    • 7,8-Dihydroxycoumarin (Daphnetin)
    • 7,8-DIHYDROXY-CHROMEN-2-ONE
    • Daphnetin (Standard)
    • 1,8-Dihydroxycoumarin
    • Daphnetin [WHO-DD]
    • 7,8-dihydroxy-coumarin
    • SpecPlus_000864
    • DAPHNETIN [INCI]
    • Spectrum3_000784
    • Spectrum4_001254
    • Lopac-D-5564
    • Lopac0_000330
    • Oprea1_044324
    • BSPBio_002488
    • KBioGR_001808
    • MLS002153288
    • MLS006012039
    • DivK1c_006960
    • SCHEMBL128212
    • 7,8-Dihydroxycoumarin, 90%
    • HY-N0281R
    • KBio1_001904
    • KBio3_001708
    • DTXCID60120051
    • HMS3261A21
    • HMS3656G16
    • HY-N0281
    • Tox21_500330
    • BBL036425
    • BDBM50206006
    • CCG-39736
    • HB0229
    • HSCI1_000053
    • s2554
    • STL558976
    • 7,8-Dihydroxy-2H-chromen-2-one #
    • AKOS000277449
    • FD67369
    • LP00330
    • PB17055
    • SDCCGSBI-0050318.P003
    • 7,8-Dihydroxycoumarin, >=97%, powder
    • NCGC00015349-01
    • NCGC00015349-02
    • NCGC00015349-03
    • NCGC00015349-04
    • NCGC00015349-05
    • NCGC00015349-06
    • NCGC00015349-12
    • NCGC00093770-01
    • NCGC00093770-02
    • NCGC00261015-01
    • AS-63138
    • DB-051567
    • CS-0008778
    • D4001
    • EU-0000106
    • EU-0100330
    • NS00001177
    • SW000346-2
    • C03093
    • D 5564
    • 2H-1-Benzopyran-2-one, 7,8-dihydroxy-(9CI)
    • EN300-7424503
    • AE-641/02519040
    • SR-01000075820-1
    • SR-01000075820-2
    • BRD-K61269089-001-01-4
    • BRD-K61269089-001-02-2
    • BRD-K61269089-001-05-5
    • Q27102315
    • InChI=1/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12
    • 207-632-8

  • Applications

    Daphnetin (CAS 486-35-1) is primarily used as an intermediate in organic synthesis, enabling the preparation of other 7,8-dihydroxycoumarin derivatives and related scaffolds for pharmaceutical and agrochemical research; it is also explored as a building block for fragrance and cosmetic chemistry, with potential use as a fragrance ingredient or precursor to aroma compounds in perfumery and personal care formulations; in polymer and materials science, daphnetin derivatives can serve as functional monomers or additives for specialty coatings and inks, enabling crosslinking or fluorescence labeling; additionally, it is encountered as a chemical reference or analytical standard in laboratories and may be evaluated for small-scale synthesis of coumarin-based dyes.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 43.73
    methanol 74.91
    isopropanol 28.19
    water 1.09
    ethyl acetate 11.91
    n-propanol 25.93
    acetone 56.25
    n-butanol 19.37
    acetonitrile 16.77
    DMF 193.75
    toluene 3.73
    isobutanol 14.24
    1,4-dioxane 25.94
    methyl acetate 18.19
    THF 75.59
    2-butanone 33.04
    n-pentanol 16.01
    sec-butanol 17.64
    n-hexane 0.28
    ethylene glycol 24.93
    NMP 88.5
    cyclohexane 0.38
    DMSO 258.96
    n-butyl acetate 10.11
    n-octanol 20.02
    chloroform 0.42
    n-propyl acetate 7.5
    acetic acid 17.84
    dichloromethane 3.0
    cyclohexanone 19.42
    propylene glycol 11.68
    isopropyl acetate 8.55
    DMAc 147.0
    2-ethoxyethanol 51.09
    isopentanol 17.43
    n-heptane 1.86
    ethyl formate 12.15
    1,2-dichloroethane 6.64
    n-hexanol 13.22
    2-methoxyethanol 93.44
    isobutyl acetate 2.71
    tetrachloromethane 0.22
    n-pentyl acetate 16.07
    transcutol 96.43
    n-heptanol 18.01
    ethylbenzene 2.8
    MIBK 11.31
    2-propoxyethanol 35.74
    tert-butanol 33.48
    MTBE 14.08
    2-butoxyethanol 36.92
    propionic acid 10.41
    o-xylene 4.97
    formic acid 24.49
    diethyl ether 14.53
    m-xylene 4.34
    p-xylene 3.28
    chlorobenzene 1.74
    dimethyl carbonate 12.47
    n-octane 1.23
    formamide 78.6
    cyclopentanone 40.85
    2-pentanone 21.65
    anisole 9.92
    cyclopentyl methyl ether 15.69
    gamma-butyrolactone 40.02
    1-methoxy-2-propanol 49.82
    pyridine 21.4
    3-pentanone 13.16
    furfural 32.76
    n-dodecane 1.36
    diethylene glycol 41.26
    diisopropyl ether 4.0
    tert-amyl alcohol 22.55
    acetylacetone 23.54
    n-hexadecane 1.51
    acetophenone 13.12
    methyl propionate 16.08
    isopentyl acetate 8.99
    trichloroethylene 4.51
    n-nonanol 19.78
    cyclohexanol 10.19
    benzyl alcohol 12.85
    2-ethylhexanol 8.53
    isooctanol 13.4
    dipropyl ether 11.82
    1,2-dichlorobenzene 2.29
    ethyl lactate 8.01
    propylene carbonate 10.52
    n-methylformamide 73.2
    2-pentanol 11.94
    n-pentane 0.55
    1-propoxy-2-propanol 24.99
    1-methoxy-2-propyl acetate 17.84
    2-(2-methoxypropoxy) propanol 34.84
    mesitylene 3.11
    ε-caprolactone 17.22
    p-cymene 5.58
    epichlorohydrin 43.46
    1,1,1-trichloroethane 1.38
    2-aminoethanol 28.62
    morpholine-4-carbaldehyde 72.06
    sulfolane 60.83
    2,2,4-trimethylpentane 0.47
    2-methyltetrahydrofuran 27.56
    n-hexyl acetate 21.17
    isooctane 0.42
    2-(2-butoxyethoxy)ethanol 52.2
    sec-butyl acetate 4.35
    tert-butyl acetate 10.68
    decalin 0.46
    glycerin 25.33
    diglyme 84.72
    acrylic acid 10.86
    isopropyl myristate 10.19
    n-butyric acid 10.97
    acetyl acetate 5.85
    di(2-ethylhexyl) phthalate 9.9
    ethyl propionate 7.65
    nitromethane 48.97
    1,2-diethoxyethane 26.92
    benzonitrile 9.21
    trioctyl phosphate 9.4
    1-bromopropane 3.05
    gamma-valerolactone 46.0
    n-decanol 15.46
    triethyl phosphate 5.75
    4-methyl-2-pentanol 7.22
    propionitrile 11.39
    vinylene carbonate 8.51
    1,1,2-trichlorotrifluoroethane 20.57
    DMS 11.28
    cumene 2.74
    2-octanol 13.66
    2-hexanone 12.64
    octyl acetate 15.46
    limonene 6.55
    1,2-dimethoxyethane 62.59
    ethyl orthosilicate 5.79
    tributyl phosphate 7.63
    diacetone alcohol 26.01
    N,N-dimethylaniline 12.5
    acrylonitrile 18.35
    aniline 7.99
    1,3-propanediol 38.21
    bromobenzene 1.24
    dibromomethane 1.32
    1,1,2,2-tetrachloroethane 3.79
    2-methyl-cyclohexyl acetate 7.45
    tetrabutyl urea 17.25
    diisobutyl methanol 7.44
    2-phenylethanol 13.14
    styrene 2.38
    dioctyl adipate 14.18
    dimethyl sulfate 24.33
    ethyl butyrate 8.0
    methyl lactate 15.04
    butyl lactate 12.4
    diethyl carbonate 4.99
    propanediol butyl ether 30.32
    triethyl orthoformate 7.2
    p-tert-butyltoluene 5.44
    methyl 4-tert-butylbenzoate 26.16
    morpholine 38.7
    tert-butylamine 13.54
    n-dodecanol 11.83
    dimethoxymethane 76.57
    ethylene carbonate 7.0
    cyrene 28.51
    2-ethoxyethyl acetate 24.42
    2-ethylhexyl acetate 6.38
    1,2,4-trichlorobenzene 3.52
    4-methylpyridine 16.39
    dibutyl ether 12.83
    2,6-dimethyl-4-heptanol 7.44
    DEF 34.6
    dimethyl isosorbide 43.24
    tetrachloroethylene 2.65
    eugenol 25.1
    triacetin 17.99
    span 80 22.98
    1,4-butanediol 17.32
    1,1-dichloroethane 2.27
    2-methyl-1-pentanol 12.61
    methyl formate 42.62
    2-methyl-1-butanol 14.43
    n-decane 2.1
    butyronitrile 10.2
    3,7-dimethyl-1-octanol 13.77
    1-chlorooctane 6.38
    1-chlorotetradecane 3.07
    n-nonane 1.76
    undecane 1.66
    tert-butylcyclohexane 0.5
    cyclooctane 0.33
    cyclopentanol 14.44
    tetrahydropyran 15.28
    tert-amyl methyl ether 12.5
    2,5,8-trioxanonane 63.48
    1-hexene 1.56
    2-isopropoxyethanol 27.05
    2,2,2-trifluoroethanol 8.73
    methyl butyrate 9.93

    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