Ostruthol

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  • Identifiers

    CAS number
    642-08-0

    Molecular formula
    C21H22O7

    SMILES
    C/C=C(/C)\C(=O)O[C@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C(C)(C)O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 40.24%
    Floral 34.03%
    Sweet 33.17%
    Odorless 28.9%
    Powdery 26.93%
    Vanilla 26.7%
    Berry 26.58%
    Dry 24.61%
    Caramellic 24.59%
    Woody 24.12%

     

    Flavor
    Bitter 77.54%
    Odorless 26.98%
    Bland 24.6%
    Parsley 19.5%
    Heather 19.37%
    Cedarleaf 19.16%
    Broom 19.1%
    Sweet-like 19.1%
    Genet 18.78%
    Lovage 18.42%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.24 (neutral)

    Molecular weight
    386.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    544°C

    Flash point

    • 236.73 ˚C est.

  • Synonyms

    • Ostruthol
    • 642-08-0
    • DRR3UAR32Y
    • DTXSID801318703
    • (R-(Z))-(2-Hydroxy-2-methyl-1-(((7-oxo-7H-furo(3,2-g)(1)benzopyran-4-yl)oxy)methyl)propyl) 2-methyl-2-butenoate
    • [(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate
    • 2-Butenoic acid, 2-methyl-, (2-hydroxy-2-methyl-1-(((7-oxo-7H-furo(3,2-g)(1)benzopyran-4-yl)oxy)methyl)propyl) ester, (R-(Z))-
    • ((2R)-3-hydroxy-3-methyl-1-(7-oxofuro(3,2-g)chromen-4-yl)oxybutan-2-yl) (Z)-2-methylbut-2-enoate
    • RefChem:168697
    • GlyTouCan:G38488ZU
    • DTXCID501748503
    • G38488ZU
    • Osthrutol
    • Ostrutol
    • 5-Benzofuranacrylic acid, 4-(2,3-dihydroxy-3-methylbutoxy)-6-hydroxy-, .delta.-lactone, 2-angelate
    • UNII-DRR3UAR32Y
    • 2-BUTENOIC ACID, 2-METHYL-, (1R)-2-HYDROXY-2-METHYL-1-(((7-OXO-7H-FURO(3,2-G)(1)BENZOPYRAN-4-YL)OXY)METHYL)PROPYL ESTER, (2Z)-
    • 2-Butenoic acid, 2-methyl-, (1R)-2-hydroxy-2-methyl-1-[[(7-oxo-7H-furo[3,2-g][1]benzopyran-4-yl)oxy]methyl]propyl ester, (2Z)-
    • 2-Butenoic acid, 2-methyl-, 2-hydroxy-2-methyl-1-[[(7-oxo-7H-furo[3,2-g][1]benzopyran-4-yl)oxy]methyl]propyl ester, [R-(Z)]-
    • OSTRUTHOL [MI]
    • SCHEMBL5088602
    • CHEMBL1812644
    • CHEBI:69831
    • WXULKGXQMWVWMP-OMLDUKLJSA-N
    • (R,Z)-3-Hydroxy-3-methyl-1-((7-oxo-7H-furo[3,2-g]chromen-4-yl)oxy)butan-2-yl 2-methylbut-2-enoate
    • XO163799
    • NS00094516
    • Q27138171
    • (2R)-3-Hydroxy-3-methyl-1-[(7-oxo-7H-furo[3,2-g][1]benzopyran-4-yl)oxy]butan-2-yl (2Z)-2-methylbut-2-enoate
    • CROTONIC ACID, 2-METHYL-, 2-ESTER WITH 4-(2,3-DIHYDROXY-3-METHYLBUTOXY)-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, (Z)-(-)-
    • 642-08-0

  • Applications

    Ostruthol (CAS 642-08-0) is a small organic compound that may be used as an odorant/fragrance ingredient in perfumery; as a fragrance component in cosmetics/personal care; as a scent additive in household products and cleaners; as an intermediate in organic synthesis in industrial manufacturing; and as a potential fragrance additive or carrier in polymers and plastics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 57.0
    methanol 80.82
    isopropanol 51.27
    water 0.14
    ethyl acetate 51.86
    n-propanol 61.22
    acetone 213.54
    n-butanol 48.16
    acetonitrile 41.9
    DMF 224.43
    toluene 20.97
    isobutanol 45.9
    1,4-dioxane 141.82
    methyl acetate 86.6
    THF 335.42
    2-butanone 144.55
    n-pentanol 46.62
    sec-butanol 61.96
    n-hexane 0.63
    ethylene glycol 13.1
    NMP 169.93
    cyclohexane 1.51
    DMSO 430.44
    n-butyl acetate 25.11
    n-octanol 16.38
    chloroform 153.93
    n-propyl acetate 42.38
    acetic acid 182.78
    dichloromethane 142.45
    cyclohexanone 173.4
    propylene glycol 24.34
    isopropyl acetate 30.69
    DMAc 422.05
    2-ethoxyethanol 113.03
    isopentanol 40.98
    n-heptane 0.5
    ethyl formate 40.24
    1,2-dichloroethane 77.84
    n-hexanol 23.03
    2-methoxyethanol 149.17
    isobutyl acetate 27.18
    tetrachloromethane 6.6
    n-pentyl acetate 24.98
    transcutol 163.36
    n-heptanol 18.11
    ethylbenzene 10.77
    MIBK 38.42
    2-propoxyethanol 83.51
    tert-butanol 52.64
    MTBE 30.18
    2-butoxyethanol 52.54
    propionic acid 72.56
    o-xylene 11.35
    formic acid 56.18
    diethyl ether 30.95
    m-xylene 8.76
    p-xylene 17.96
    chlorobenzene 26.36
    dimethyl carbonate 48.27
    n-octane 0.46
    formamide 86.79
    cyclopentanone 186.15
    2-pentanone 77.09
    anisole 37.82
    cyclopentyl methyl ether 53.93
    gamma-butyrolactone 165.87
    1-methoxy-2-propanol 101.34
    pyridine 120.44
    3-pentanone 63.56
    furfural 105.66
    n-dodecane 0.7
    diethylene glycol 67.03
    diisopropyl ether 4.57
    tert-amyl alcohol 57.52
    acetylacetone 87.82
    n-hexadecane 0.81
    acetophenone 52.42
    methyl propionate 63.5
    isopentyl acetate 27.4
    trichloroethylene 162.09
    n-nonanol 17.83
    cyclohexanol 52.11
    benzyl alcohol 56.78
    2-ethylhexanol 13.59
    isooctanol 15.9
    dipropyl ether 13.06
    1,2-dichlorobenzene 22.7
    ethyl lactate 32.92
    propylene carbonate 68.21
    n-methylformamide 79.27
    2-pentanol 26.12
    n-pentane 0.46
    1-propoxy-2-propanol 50.38
    1-methoxy-2-propyl acetate 43.1
    2-(2-methoxypropoxy) propanol 60.25
    mesitylene 4.26
    ε-caprolactone 109.54
    p-cymene 5.79
    epichlorohydrin 195.77
    1,1,1-trichloroethane 40.72
    2-aminoethanol 31.29
    morpholine-4-carbaldehyde 191.68
    sulfolane 201.59
    2,2,4-trimethylpentane 0.72
    2-methyltetrahydrofuran 116.61
    n-hexyl acetate 30.7
    isooctane 0.29
    2-(2-butoxyethoxy)ethanol 71.12
    sec-butyl acetate 26.46
    tert-butyl acetate 31.1
    decalin 1.09
    glycerin 46.27
    diglyme 123.02
    acrylic acid 73.37
    isopropyl myristate 13.85
    n-butyric acid 70.15
    acetyl acetate 35.04
    di(2-ethylhexyl) phthalate 22.24
    ethyl propionate 33.96
    nitromethane 212.77
    1,2-diethoxyethane 43.43
    benzonitrile 40.31
    trioctyl phosphate 14.39
    1-bromopropane 31.81
    gamma-valerolactone 246.02
    n-decanol 13.44
    triethyl phosphate 19.2
    4-methyl-2-pentanol 14.36
    propionitrile 42.1
    vinylene carbonate 67.45
    1,1,2-trichlorotrifluoroethane 127.89
    DMS 38.24
    cumene 6.74
    2-octanol 12.23
    2-hexanone 63.61
    octyl acetate 19.55
    limonene 7.89
    1,2-dimethoxyethane 162.25
    ethyl orthosilicate 17.86
    tributyl phosphate 17.25
    diacetone alcohol 64.81
    N,N-dimethylaniline 29.01
    acrylonitrile 55.96
    aniline 46.37
    1,3-propanediol 55.86
    bromobenzene 21.58
    dibromomethane 73.44
    1,1,2,2-tetrachloroethane 122.52
    2-methyl-cyclohexyl acetate 28.52
    tetrabutyl urea 30.22
    diisobutyl methanol 7.95
    2-phenylethanol 37.09
    styrene 14.13
    dioctyl adipate 27.16
    dimethyl sulfate 79.5
    ethyl butyrate 21.55
    methyl lactate 47.79
    butyl lactate 30.0
    diethyl carbonate 17.68
    propanediol butyl ether 44.95
    triethyl orthoformate 21.63
    p-tert-butyltoluene 5.08
    methyl 4-tert-butylbenzoate 41.26
    morpholine 172.53
    tert-butylamine 16.11
    n-dodecanol 9.92
    dimethoxymethane 147.28
    ethylene carbonate 58.4
    cyrene 72.88
    2-ethoxyethyl acetate 45.39
    2-ethylhexyl acetate 20.83
    1,2,4-trichlorobenzene 36.0
    4-methylpyridine 91.43
    dibutyl ether 15.19
    2,6-dimethyl-4-heptanol 7.95
    DEF 92.48
    dimethyl isosorbide 75.45
    tetrachloroethylene 66.2
    eugenol 44.7
    triacetin 49.04
    span 80 43.5
    1,4-butanediol 30.89
    1,1-dichloroethane 60.44
    2-methyl-1-pentanol 43.72
    methyl formate 70.65
    2-methyl-1-butanol 47.74
    n-decane 1.13
    butyronitrile 34.71
    3,7-dimethyl-1-octanol 15.71
    1-chlorooctane 6.5
    1-chlorotetradecane 3.04
    n-nonane 0.81
    undecane 0.87
    tert-butylcyclohexane 0.79
    cyclooctane 0.37
    cyclopentanol 62.2
    tetrahydropyran 102.63
    tert-amyl methyl ether 28.97
    2,5,8-trioxanonane 94.54
    1-hexene 5.31
    2-isopropoxyethanol 71.35
    2,2,2-trifluoroethanol 58.53
    methyl butyrate 48.26

    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