8-Hydroxy-4-methyl-3-((1S)-1-methylpropyl)-6-oxo-6H-2-benzopyran-7-carboxylic acid

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  • Identifiers

    CAS number
    3615-05-2

    Molecular formula
    C15H16O5

    SMILES
    CC[C@H](C)C1=C(C2=CC(=O)C(=C(C2=CO1)O)C(=O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 40.85%
    Phenolic 35.59%
    Animal 26.61%
    Dry 26.2%
    Spicy 24.92%
    Fruity 24.48%
    Herbal 22.84%
    Burnt 21.19%
    Woody 20.91%
    Sweet 19.12%

     

    Flavor
    Bitter 65.84%
    Odorless 29.39%
    Bland 21.59%
    Cedarleaf 20.98%
    Lovage 20.64%
    Parsley 19.94%
    Basil 19.51%
    Green pepper 19.5%
    Carrot 19.49%
    Ripe apricot 19.42%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    6.48 (neutral)

    Molecular weight
    276.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    682°C

    Flash point

    • 200.05 ˚C est.

  • Synonyms

    • Ascochitine
    • 3615-05-2
    • CO17L3VWWJ
    • NSC-114344
    • 6H-2-Benzopyran-7-carboxylic acid, 8-hydroxy-4-methyl-3-(1-methylpropyl)-6-oxo-, (S)-
    • RefChem:1074709
    • 8-Hydroxy-4-methyl-3-((1S)-1-methylpropyl)-6-oxo-6H-2-benzopyran-7-carboxylic acid
    • NSC114344
    • Aschchitine from B624868 K051
    • Ascochytin
    • Ascochitin
    • 6H-2-Benzopyran-7-carboxylic acid, 8-hydroxy-4-methyl-3-[(1S)-1-methylpropyl]-6-oxo-
    • 6H-2-BENZOPYRAN-7-CARBOXYLIC ACID, 8-HYDROXY-4-METHYL-3-((1S)-1-METHYLPROPYL)-6-OXO-
    • UNII-CO17L3VWWJ
    • orb2942982
    • CHEMBL1964740
    • DTXSID80957563
    • CHEBI:172513
    • NSC 114344
    • NCI60_000318
    • Q27275562
    • 3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid
    • 3-(Butan-2-yl)-8-hydroxy-4-methyl-6-oxo-6H-2-benzopyran-7-carboxylic acid
    • 3-[(2S)-Butan-2-yl]-8-hydroxy-4-methyl-6-oxo-6H-2-benzopyran-7-carboxylic acid
    • 8-Hydroxy-4-methyl-3-[(1S)-1-methylpropyl]-6-oxo-6H-isochromene-7-carboxylic acid
    • 8-hydroxy-4-methyl-3-[(1S)-1-methylpropyl]-6-oxo-isochromene-7-carboxylic acid
    • 6H-2-BENZOPYRAN-7-CARBOXYLIC ACID, 3-SEC-BUTYL-8-HYDROXY-4-METHYL-6-OXO-, (S)-(-)-
    • 3615-05-2

  • Applications

    8-Hydroxy-4-methyl-3-((1S)-1-methylpropyl)-6-oxo-6H-2-benzopyran-7-carboxylic acid (CAS 3615-05-2) is primarily used as a chemical building block and intermediate in pharmaceutical synthesis; it is also evaluated as a fragrance/aroma precursor in perfumery and as a cosmetic ingredient or modifier in personal care formulations; in industrial manufacturing it serves as a specialty chemical intermediate for the synthesis of niche chemicals and can be used as a precursor or additive in coatings and inks; its carboxylic acid functionality and coumarin-like core enable utility in research and development workflows under appropriate regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.93
    methanol 8.6
    isopropanol 6.94
    water 0.01
    ethyl acetate 8.99
    n-propanol 9.73
    acetone 10.8
    n-butanol 10.38
    acetonitrile 2.85
    DMF 112.65
    toluene 2.34
    isobutanol 8.07
    1,4-dioxane 7.59
    methyl acetate 8.45
    THF 82.64
    2-butanone 18.03
    n-pentanol 5.94
    sec-butanol 8.39
    n-hexane 0.13
    ethylene glycol 5.0
    NMP 158.54
    cyclohexane 0.07
    DMSO 219.16
    n-butyl acetate 9.55
    n-octanol 1.14
    chloroform 13.75
    n-propyl acetate 6.27
    acetic acid 11.92
    dichloromethane 19.2
    cyclohexanone 29.67
    propylene glycol 9.25
    isopropyl acetate 7.56
    DMAc 106.93
    2-ethoxyethanol 20.41
    isopentanol 11.29
    n-heptane 0.08
    ethyl formate 6.25
    1,2-dichloroethane 19.65
    n-hexanol 6.34
    2-methoxyethanol 57.73
    isobutyl acetate 4.12
    tetrachloromethane 1.43
    n-pentyl acetate 6.18
    transcutol 46.61
    n-heptanol 3.14
    ethylbenzene 1.32
    MIBK 13.38
    2-propoxyethanol 38.42
    tert-butanol 11.61
    MTBE 5.12
    2-butoxyethanol 15.35
    propionic acid 10.95
    o-xylene 2.12
    formic acid 8.42
    diethyl ether 3.66
    m-xylene 2.61
    p-xylene 1.67
    chlorobenzene 4.19
    dimethyl carbonate 12.87
    n-octane 0.03
    formamide 17.26
    cyclopentanone 67.27
    2-pentanone 18.23
    anisole 5.96
    cyclopentyl methyl ether 20.67
    gamma-butyrolactone 73.57
    1-methoxy-2-propanol 53.05
    pyridine 12.79
    3-pentanone 11.13
    furfural 46.91
    n-dodecane 0.03
    diethylene glycol 32.04
    diisopropyl ether 1.33
    tert-amyl alcohol 12.29
    acetylacetone 21.43
    n-hexadecane 0.04
    acetophenone 10.19
    methyl propionate 17.26
    isopentyl acetate 11.09
    trichloroethylene 44.47
    n-nonanol 1.38
    cyclohexanol 7.41
    benzyl alcohol 8.7
    2-ethylhexanol 3.84
    isooctanol 3.13
    dipropyl ether 3.02
    1,2-dichlorobenzene 5.75
    ethyl lactate 9.95
    propylene carbonate 22.51
    n-methylformamide 33.42
    2-pentanol 6.2
    n-pentane 0.11
    1-propoxy-2-propanol 23.97
    1-methoxy-2-propyl acetate 24.53
    2-(2-methoxypropoxy) propanol 19.36
    mesitylene 1.52
    ε-caprolactone 27.22
    p-cymene 1.65
    epichlorohydrin 109.73
    1,1,1-trichloroethane 9.01
    2-aminoethanol 11.46
    morpholine-4-carbaldehyde 77.87
    sulfolane 203.37
    2,2,4-trimethylpentane 0.21
    2-methyltetrahydrofuran 29.35
    n-hexyl acetate 6.2
    isooctane 0.17
    2-(2-butoxyethoxy)ethanol 20.5
    sec-butyl acetate 5.03
    tert-butyl acetate 13.5
    decalin 0.19
    glycerin 25.29
    diglyme 39.57
    acrylic acid 12.36
    isopropyl myristate 2.2
    n-butyric acid 17.0
    acetyl acetate 4.72
    di(2-ethylhexyl) phthalate 5.4
    ethyl propionate 8.43
    nitromethane 27.98
    1,2-diethoxyethane 5.97
    benzonitrile 5.68
    trioctyl phosphate 3.47
    1-bromopropane 5.63
    gamma-valerolactone 90.14
    n-decanol 1.01
    triethyl phosphate 6.58
    4-methyl-2-pentanol 5.08
    propionitrile 5.25
    vinylene carbonate 17.33
    1,1,2-trichlorotrifluoroethane 65.28
    DMS 11.64
    cumene 1.4
    2-octanol 1.49
    2-hexanone 9.41
    octyl acetate 3.25
    limonene 2.22
    1,2-dimethoxyethane 26.81
    ethyl orthosilicate 5.88
    tributyl phosphate 4.3
    diacetone alcohol 37.47
    N,N-dimethylaniline 6.21
    acrylonitrile 9.76
    aniline 8.22
    1,3-propanediol 20.17
    bromobenzene 3.4
    dibromomethane 9.11
    1,1,2,2-tetrachloroethane 31.75
    2-methyl-cyclohexyl acetate 8.6
    tetrabutyl urea 6.98
    diisobutyl methanol 2.77
    2-phenylethanol 10.26
    styrene 1.3
    dioctyl adipate 5.02
    dimethyl sulfate 52.75
    ethyl butyrate 7.17
    methyl lactate 24.63
    butyl lactate 10.13
    diethyl carbonate 4.76
    propanediol butyl ether 11.34
    triethyl orthoformate 5.97
    p-tert-butyltoluene 1.68
    methyl 4-tert-butylbenzoate 15.89
    morpholine 21.68
    tert-butylamine 3.78
    n-dodecanol 0.69
    dimethoxymethane 44.73
    ethylene carbonate 11.92
    cyrene 33.6
    2-ethoxyethyl acetate 12.2
    2-ethylhexyl acetate 7.46
    1,2,4-trichlorobenzene 8.99
    4-methylpyridine 15.01
    dibutyl ether 1.35
    2,6-dimethyl-4-heptanol 2.77
    DEF 29.63
    dimethyl isosorbide 50.6
    tetrachloroethylene 14.3
    eugenol 17.55
    triacetin 9.23
    span 80 12.91
    1,4-butanediol 5.12
    1,1-dichloroethane 8.67
    2-methyl-1-pentanol 7.7
    methyl formate 17.06
    2-methyl-1-butanol 10.88
    n-decane 0.05
    butyronitrile 6.01
    3,7-dimethyl-1-octanol 2.31
    1-chlorooctane 0.58
    1-chlorotetradecane 0.22
    n-nonane 0.04
    undecane 0.04
    tert-butylcyclohexane 0.22
    cyclooctane 0.04
    cyclopentanol 14.15
    tetrahydropyran 8.08
    tert-amyl methyl ether 6.93
    2,5,8-trioxanonane 28.63
    1-hexene 0.9
    2-isopropoxyethanol 12.46
    2,2,2-trifluoroethanol 6.86
    methyl butyrate 11.49

    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