Dihydrokavain

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  • Identifiers

    CAS number
    587-63-3

    Molecular formula
    C14H16O3

    SMILES
    COC1=CC(=O)O[C@H](C1)CCC2=CC=CC=C2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 74.65%
    Spicy 56.69%
    Floral 47.14%
    Balsamic 43.43%
    Coumarinic 41.68%
    Herbal 40.78%
    Cinnamon 39.94%
    Coconut 36.55%
    Creamy 32.95%
    Fruity 31.36%

     

    Flavor
    Sweet 49.09%
    Floral 46.59%
    Balsam 41.54%
    Herbal 40.13%
    Spice 29.92%
    Fresh 29.3%
    Coconut 29.07%
    Oily 28.99%
    Peach 28.07%
    Honey 27.41%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.18 (neutral)

    Molecular weight
    232.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    481°C

    Flash point

    • 153.97 ˚C est.

  • Synonyms

    • Dihydrokavain
    • Dihydrokawain
    • 587-63-3
    • 7,8-Dihydrokawain
    • DTXSID8033433
    • NW8ZGW9XRZ
    • (2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one
    • NSC-112163
    • DTXCID501476403
    • RefChem:34602
    • 4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one
    • Kavain, dihydro-
    • Kawain, dihydro-
    • 2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethyl)-, (6S)-
    • C14H16O3
    • (S)-4-methoxy-6-phenethyl-5,6-dihydro-2H-pyran-2-one
    • 7,8-Dihydro-kawain
    • (S)-(+)-7,8-Dihydrokavain
    • MFCD01694032
    • (6S)-4-Methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one
    • (+)-(S)-Dihydrokavain
    • 2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-phenethyl-
    • 2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethyl)-, (S)-
    • (+)-Dihydrokavain
    • 7,8-Dihydrokawain;7,8-Dihydrokavain;Marindinin
    • UNII-NW8ZGW9XRZ
    • CCRIS 9371
    • NSC 112163
    • 4-Methoxy-6-phenethyl-5,6-dihydropyran-2-one
    • Dihydrokavain (Standard)
    • DIHYDROKAWAIN [MI]
    • (6S)-5,6-Dihydro-4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one
    • CHEMBL569329
    • MEGxp0_001719
    • orb1302729
    • SCHEMBL5672433
    • (S)-(+)-DIHYDROKAWAIN
    • ACon0_000958
    • ACon1_000519
    • HY-N0920R
    • CHEBI:157713
    • HMS3887C05
    • HY-N0920
    • Tox21_201033
    • NSC112163
    • s9446
    • AKOS028109012
    • CCG-266804
    • CS-4244
    • EBC-616791
    • FD76571
    • MSK165626-100A
    • NCGC00169002-01
    • NCGC00169002-05
    • NCGC00258586-01
    • AC-34187
    • CAS-587-63-3
    • DA-52550
    • MS-23329
    • NS00097256
    • (S)-(+)-7,8-Dihydrokavain, analytical standard
    • 587D633
    • Dihydrokavain Solution in Acetonitrile, 100ug/mL
    • 2H-Pyran-2-one,6-dihydro-4-methoxy-6-phenethyl-
    • BRD-K31961554-001-01-9
    • Q27285076
    • 2H-Pyran-2-one,6-dihydro-4-methoxy-6-(2-phenylethyl)-, (S)-
    • 587-63-3

  • Applications

    Dihydrokavain (CAS 587-63-3) is primarily used as an organic synthesis intermediate and a research building block. In cosmetics and personal care, it may be evaluated as a fragrance component or aroma carrier in topical formulations. In perfumery, it could serve as a specialty aroma ingredient with distinctive notes. In pharmaceutical research and organic synthesis, it provides a scaffold for kavain-type derivatives and related studies. In industrial manufacturing, it can function as an intermediate for the preparation of more complex kavain/kavalactone-related compounds. In polymers/plastics and coatings/inks, it may be explored as a niche building block or additive for functionalized monomers. Its use is formulation-specific and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 101.57
    methanol 116.08
    isopropanol 56.16
    water 0.06
    ethyl acetate 140.39
    n-propanol 71.26
    acetone 219.65
    n-butanol 53.25
    acetonitrile 173.25
    DMF 257.02
    toluene 79.47
    isobutanol 38.92
    1,4-dioxane 346.28
    methyl acetate 154.36
    THF 377.27
    2-butanone 168.07
    n-pentanol 40.5
    sec-butanol 40.15
    n-hexane 0.89
    ethylene glycol 40.81
    NMP 129.8
    cyclohexane 2.99
    DMSO 834.61
    n-butyl acetate 57.3
    n-octanol 11.49
    chloroform 709.71
    n-propyl acetate 60.57
    acetic acid 101.83
    dichloromethane 732.56
    cyclohexanone 168.75
    propylene glycol 71.67
    isopropyl acetate 57.53
    DMAc 334.59
    2-ethoxyethanol 153.33
    isopentanol 41.21
    n-heptane 1.0
    ethyl formate 66.76
    1,2-dichloroethane 456.31
    n-hexanol 32.68
    2-methoxyethanol 270.2
    isobutyl acetate 38.85
    tetrachloromethane 21.69
    n-pentyl acetate 23.21
    transcutol 638.29
    n-heptanol 11.81
    ethylbenzene 29.68
    MIBK 57.76
    2-propoxyethanol 122.73
    tert-butanol 58.65
    MTBE 42.15
    2-butoxyethanol 49.01
    propionic acid 76.63
    o-xylene 34.03
    formic acid 44.96
    diethyl ether 71.07
    m-xylene 36.84
    p-xylene 34.2
    chlorobenzene 111.28
    dimethyl carbonate 67.06
    n-octane 0.59
    formamide 92.16
    cyclopentanone 242.83
    2-pentanone 99.15
    anisole 102.5
    cyclopentyl methyl ether 93.59
    gamma-butyrolactone 254.82
    1-methoxy-2-propanol 166.56
    pyridine 263.44
    3-pentanone 86.62
    furfural 246.36
    n-dodecane 0.92
    diethylene glycol 145.08
    diisopropyl ether 12.14
    tert-amyl alcohol 36.98
    acetylacetone 164.38
    n-hexadecane 1.12
    acetophenone 83.83
    methyl propionate 127.0
    isopentyl acetate 53.82
    trichloroethylene 689.95
    n-nonanol 12.16
    cyclohexanol 46.99
    benzyl alcohol 81.83
    2-ethylhexanol 20.2
    isooctanol 11.55
    dipropyl ether 27.77
    1,2-dichlorobenzene 95.13
    ethyl lactate 41.77
    propylene carbonate 104.37
    n-methylformamide 124.87
    2-pentanol 24.91
    n-pentane 0.7
    1-propoxy-2-propanol 73.82
    1-methoxy-2-propyl acetate 103.83
    2-(2-methoxypropoxy) propanol 88.16
    mesitylene 18.75
    ε-caprolactone 123.49
    p-cymene 16.51
    epichlorohydrin 510.27
    1,1,1-trichloroethane 176.41
    2-aminoethanol 72.86
    morpholine-4-carbaldehyde 215.45
    sulfolane 274.59
    2,2,4-trimethylpentane 1.31
    2-methyltetrahydrofuran 157.18
    n-hexyl acetate 38.35
    isooctane 1.09
    2-(2-butoxyethoxy)ethanol 117.93
    sec-butyl acetate 40.13
    tert-butyl acetate 63.18
    decalin 3.42
    glycerin 111.01
    diglyme 253.01
    acrylic acid 75.97
    isopropyl myristate 18.23
    n-butyric acid 83.73
    acetyl acetate 84.13
    di(2-ethylhexyl) phthalate 27.38
    ethyl propionate 59.75
    nitromethane 291.53
    1,2-diethoxyethane 111.08
    benzonitrile 89.79
    trioctyl phosphate 14.38
    1-bromopropane 117.54
    gamma-valerolactone 275.83
    n-decanol 10.09
    triethyl phosphate 33.18
    4-methyl-2-pentanol 16.63
    propionitrile 96.11
    vinylene carbonate 106.88
    1,1,2-trichlorotrifluoroethane 235.23
    DMS 73.64
    cumene 19.03
    2-octanol 6.93
    2-hexanone 57.58
    octyl acetate 22.71
    limonene 20.01
    1,2-dimethoxyethane 208.56
    ethyl orthosilicate 29.47
    tributyl phosphate 23.03
    diacetone alcohol 86.58
    N,N-dimethylaniline 53.33
    acrylonitrile 145.2
    aniline 109.9
    1,3-propanediol 106.51
    bromobenzene 128.81
    dibromomethane 379.28
    1,1,2,2-tetrachloroethane 526.45
    2-methyl-cyclohexyl acetate 45.14
    tetrabutyl urea 32.91
    diisobutyl methanol 14.34
    2-phenylethanol 60.82
    styrene 46.45
    dioctyl adipate 38.7
    dimethyl sulfate 120.33
    ethyl butyrate 50.26
    methyl lactate 70.07
    butyl lactate 30.59
    diethyl carbonate 45.15
    propanediol butyl ether 53.12
    triethyl orthoformate 40.36
    p-tert-butyltoluene 15.29
    methyl 4-tert-butylbenzoate 57.97
    morpholine 359.4
    tert-butylamine 23.82
    n-dodecanol 8.43
    dimethoxymethane 224.62
    ethylene carbonate 84.46
    cyrene 75.92
    2-ethoxyethyl acetate 68.09
    2-ethylhexyl acetate 39.7
    1,2,4-trichlorobenzene 121.54
    4-methylpyridine 172.71
    dibutyl ether 23.84
    2,6-dimethyl-4-heptanol 14.34
    DEF 102.98
    dimethyl isosorbide 140.77
    tetrachloroethylene 224.34
    eugenol 61.1
    triacetin 69.95
    span 80 48.88
    1,4-butanediol 40.74
    1,1-dichloroethane 274.16
    2-methyl-1-pentanol 34.75
    methyl formate 93.32
    2-methyl-1-butanol 34.82
    n-decane 1.31
    butyronitrile 76.49
    3,7-dimethyl-1-octanol 17.72
    1-chlorooctane 9.15
    1-chlorotetradecane 4.86
    n-nonane 1.05
    undecane 1.08
    tert-butylcyclohexane 2.8
    cyclooctane 0.98
    cyclopentanol 51.38
    tetrahydropyran 179.26
    tert-amyl methyl ether 33.09
    2,5,8-trioxanonane 185.42
    1-hexene 9.06
    2-isopropoxyethanol 81.74
    2,2,2-trifluoroethanol 39.21
    methyl butyrate 71.71

    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