Herbarin

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  • Identifiers

    CAS number
    36379-67-6

    Molecular formula
    C16H16O6

    SMILES
    C[C@@]1(CC2=C(CO1)C(=O)C3=C(C2=O)C=C(C=C3OC)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 63.26%
    Vanilla 33.25%
    Powdery 32.7%
    Creamy 30.94%
    Spicy 30.71%
    Floral 30.4%
    Odorless 30.4%
    Phenolic 27.68%
    Woody 26.47%
    Hay 25.86%

     

    Flavor
    Bitter 84.67%
    Bland 21.14%
    Parsley 20.36%
    Lovage 20.21%
    Cedarleaf 19.77%
    Odorless 19.68%
    Ripe apricot 19.68%
    Sweet-like 19.41%
    Red fruit 19.39%
    Seedy 18.93%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    7.44 (neutral)

    Molecular weight
    304.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    648°C

    Flash point

    • 220.85 ˚C est.

  • Synonyms

    • RefChem:922851
    • 3-hydroxy-7,9-dimethoxy-3-methyl-1,4-dihydrobenzo(g)isochromene-5,10-dione
    • 36379-67-6
    • Herbarin
    • CHEMBL251913
    • CHEBI:225263
    • (3R)-3-hydroxy-7,9-dimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione
    • 36379-67-6

  • Applications

    Herbarin (CAS 36379-67-6) is a small organic molecule that is primarily of interest as an intermediate in chemical synthesis and as a reference material in pharmaceutical research. It may be evaluated for use as a fragrance or cosmetic ingredient, and is occasionally considered as a specialty additive or processing intermediate for coatings and inks. In industrial contexts, it can serve as a research reagent in materials science investigations and formulation development, with applications governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.16
    methanol 4.26
    isopropanol 1.41
    water 0.19
    ethyl acetate 11.78
    n-propanol 1.52
    acetone 14.1
    n-butanol 1.11
    acetonitrile 16.03
    DMF 86.68
    toluene 1.25
    isobutanol 1.17
    1,4-dioxane 40.99
    methyl acetate 21.15
    THF 43.74
    2-butanone 8.57
    n-pentanol 1.44
    sec-butanol 0.85
    n-hexane 0.03
    ethylene glycol 5.83
    NMP 122.39
    cyclohexane 0.11
    DMSO 122.67
    n-butyl acetate 10.7
    n-octanol 2.18
    chloroform 17.23
    n-propyl acetate 13.52
    acetic acid 26.42
    dichloromethane 21.53
    cyclohexanone 25.2
    propylene glycol 2.31
    isopropyl acetate 6.88
    DMAc 144.46
    2-ethoxyethanol 18.6
    isopentanol 1.52
    n-heptane 0.05
    ethyl formate 16.21
    1,2-dichloroethane 12.27
    n-hexanol 1.27
    2-methoxyethanol 32.7
    isobutyl acetate 8.93
    tetrachloromethane 1.46
    n-pentyl acetate 6.21
    transcutol 38.37
    n-heptanol 1.95
    ethylbenzene 1.56
    MIBK 4.59
    2-propoxyethanol 25.73
    tert-butanol 2.67
    MTBE 1.16
    2-butoxyethanol 14.16
    propionic acid 8.15
    o-xylene 1.47
    formic acid 32.72
    diethyl ether 1.45
    m-xylene 1.21
    p-xylene 3.24
    chlorobenzene 4.27
    dimethyl carbonate 30.28
    n-octane 0.06
    formamide 57.67
    cyclopentanone 43.98
    2-pentanone 4.6
    anisole 9.58
    cyclopentyl methyl ether 7.2
    gamma-butyrolactone 83.55
    1-methoxy-2-propanol 15.85
    pyridine 23.62
    3-pentanone 4.75
    furfural 78.74
    n-dodecane 0.12
    diethylene glycol 37.29
    diisopropyl ether 0.49
    tert-amyl alcohol 1.52
    acetylacetone 23.63
    n-hexadecane 0.15
    acetophenone 19.22
    methyl propionate 15.76
    isopentyl acetate 10.71
    trichloroethylene 32.29
    n-nonanol 2.52
    cyclohexanol 2.35
    benzyl alcohol 9.97
    2-ethylhexanol 1.68
    isooctanol 2.02
    dipropyl ether 2.72
    1,2-dichlorobenzene 7.01
    ethyl lactate 13.21
    propylene carbonate 39.63
    n-methylformamide 35.15
    2-pentanol 0.51
    n-pentane 0.02
    1-propoxy-2-propanol 12.63
    1-methoxy-2-propyl acetate 23.13
    2-(2-methoxypropoxy) propanol 20.97
    mesitylene 0.97
    ε-caprolactone 29.81
    p-cymene 1.72
    epichlorohydrin 58.44
    1,1,1-trichloroethane 7.12
    2-aminoethanol 4.93
    morpholine-4-carbaldehyde 121.5
    sulfolane 95.23
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 11.83
    n-hexyl acetate 7.94
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 21.86
    sec-butyl acetate 7.4
    tert-butyl acetate 7.92
    decalin 0.2
    glycerin 13.22
    diglyme 49.96
    acrylic acid 15.11
    isopropyl myristate 4.02
    n-butyric acid 8.26
    acetyl acetate 18.0
    di(2-ethylhexyl) phthalate 8.1
    ethyl propionate 12.2
    nitromethane 123.59
    1,2-diethoxyethane 9.84
    benzonitrile 14.84
    trioctyl phosphate 4.93
    1-bromopropane 1.65
    gamma-valerolactone 90.04
    n-decanol 1.97
    triethyl phosphate 12.23
    4-methyl-2-pentanol 0.77
    propionitrile 8.04
    vinylene carbonate 43.96
    1,1,2-trichlorotrifluoroethane 65.68
    DMS 22.05
    cumene 1.47
    2-octanol 1.16
    2-hexanone 7.92
    octyl acetate 5.43
    limonene 1.53
    1,2-dimethoxyethane 52.45
    ethyl orthosilicate 9.2
    tributyl phosphate 6.6
    diacetone alcohol 14.65
    N,N-dimethylaniline 7.97
    acrylonitrile 20.36
    aniline 4.91
    1,3-propanediol 7.58
    bromobenzene 4.02
    dibromomethane 7.7
    1,1,2,2-tetrachloroethane 22.91
    2-methyl-cyclohexyl acetate 12.84
    tetrabutyl urea 11.27
    diisobutyl methanol 1.4
    2-phenylethanol 10.63
    styrene 2.0
    dioctyl adipate 9.88
    dimethyl sulfate 64.55
    ethyl butyrate 10.77
    methyl lactate 19.15
    butyl lactate 8.16
    diethyl carbonate 12.53
    propanediol butyl ether 9.72
    triethyl orthoformate 10.64
    p-tert-butyltoluene 1.39
    methyl 4-tert-butylbenzoate 15.89
    morpholine 36.42
    tert-butylamine 0.7
    n-dodecanol 1.53
    dimethoxymethane 38.38
    ethylene carbonate 34.95
    cyrene 36.07
    2-ethoxyethyl acetate 14.53
    2-ethylhexyl acetate 8.72
    1,2,4-trichlorobenzene 11.97
    4-methylpyridine 18.7
    dibutyl ether 2.61
    2,6-dimethyl-4-heptanol 1.4
    DEF 20.71
    dimethyl isosorbide 46.52
    tetrachloroethylene 14.38
    eugenol 18.62
    triacetin 19.32
    span 80 12.1
    1,4-butanediol 3.88
    1,1-dichloroethane 4.5
    2-methyl-1-pentanol 1.8
    methyl formate 44.19
    2-methyl-1-butanol 1.13
    n-decane 0.17
    butyronitrile 4.94
    3,7-dimethyl-1-octanol 2.28
    1-chlorooctane 0.91
    1-chlorotetradecane 0.55
    n-nonane 0.12
    undecane 0.14
    tert-butylcyclohexane 0.11
    cyclooctane 0.05
    cyclopentanol 4.41
    tetrahydropyran 7.9
    tert-amyl methyl ether 1.31
    2,5,8-trioxanonane 41.43
    1-hexene 0.26
    2-isopropoxyethanol 12.17
    2,2,2-trifluoroethanol 24.14
    methyl butyrate 17.26

    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