Botryodiplodin

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  • Identifiers

    CAS number
    27098-03-9

    Molecular formula
    C7H12O3

    SMILES
    CC1C(COC1O)C(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Caramellic 35.45%
    Odorless 32.57%
    Sweet 31.49%
    Nutty 29.34%
    Floral 28.03%
    Roasted 27.25%
    Burnt 24.4%
    Creamy 23.44%
    Vanilla 23.16%
    Mint 22.96%

     

    Flavor
    Sweet 41.82%
    Bitter 39.56%
    Caramel 32.2%
    Fruity 31.48%
    Minty 25.14%
    Odorless 23.98%
    Fatty 22.06%
    Cauliflower 21.16%
    Cotton candy 21.16%
    Toffee 21.13%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.2

    pKa est.
    7.8 (neutral)

    Molecular weight
    144.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    270°C

    Melting point expt.

    • 50 - 52 °C

    Flash point

    • 107.32 ˚C est.

  • Synonyms

    • Botryodiplodin
    • Cytostipin
    • Antibiotic PSX 1
    • 1-(5-hydroxy-4-methyloxolan-3-yl)ethanone
    • 1-(5-hydroxy-4-methyloxolan-3-yl)ethan-1-one
    • 5G35Q22R8M
    • NSC-114342
    • NSC-157390
    • botriodiplodin
    • DTXSID50949859
    • RefChem:121093
    • PSX-1
    • DTXCID501766573
    • 27098-03-9
    • Botrydiplodin
    • Botryodipolodin
    • 2-Hydroxy-3-methyl-4-acetyltetrahydrofuran
    • Ethanone, 1-(tetrahydro-5-hydroxy-4-methyl-3-furanyl)-
    • BOTYRODIPLODIN
    • 113531-94-5
    • 2-Hydroxy-3-methyl-4-acetyltetrahydrofurane
    • Methyltetrahydro-5-hydroxy-4-methyl-3-furyl-ketone
    • 1-(Tetrahydro-5-hydroxy-4-methyl-3-furanyl)ethanone
    • BOTRYODIPLODIN (SYNTHETIC)
    • NSC157390
    • KETONE, METHYL TETRAHYDRO-5-HYDROXY-4-METHYL-3-FURYL
    • 1-(5-Hydroxy-4-methyltetrahydrofuran-3-yl)ethanone
    • 1-(5-Hydroxy-4-methyltetrahydrofuran-3-yl)ethan-1-one
    • NSC 114342
    • BRN 2935786
    • UNII-5G35Q22R8M
    • starbld0006471
    • 4-Acetyl-2-hydroxy-3-methyltetrahydrofuran
    • PSX 1
    • CHEMBL2007203
    • SCHEMBL11573930
    • CHEBI:168857
    • NSC114342
    • AKOS006280158
    • NCI60_001142
    • DB-276181
    • DS-007617
    • 1-(Tetrahydro-5-hydroxy-4-methyl-3-furanyl)-Ethanone
    • Q15410293
    • 1-(Tetrahydro-5-hydroxy-4-methyl-3-furanyl)ethanone, 9CI
    • Ethanone,1-[(3s,4r)-tetrahydro-5-hydroxy-4-methyl-3-furanyl]-
    • 151378-29-9
    • 27098-03-9

  • Applications

    Botryodiplodin is primarily encountered in research settings as a toxic fungal metabolite; its main applications are in toxicology studies to characterize cytotoxicity and mechanism of action, in fungal polyketide biosynthesis research, and as an analytical reference material for method development and validation in mycotoxin detection (e.g., LC-MS). It is often used as a tool compound in pharmaceutical and chemical biology investigations to study enzyme inhibition and cellular responses; in food safety contexts it supports risk assessment and analytical screening efforts, all subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1116.23
    methanol 1930.04
    isopropanol 772.9
    water 645.67
    ethyl acetate 183.52
    n-propanol 744.02
    acetone 365.61
    n-butanol 465.65
    acetonitrile 467.46
    DMF 973.35
    toluene 38.88
    isobutanol 476.14
    1,4-dioxane 499.3
    methyl acetate 213.59
    THF 509.9
    2-butanone 208.14
    n-pentanol 277.28
    sec-butanol 437.47
    n-hexane 4.58
    ethylene glycol 745.17
    NMP 362.41
    cyclohexane 4.02
    DMSO 762.63
    n-butyl acetate 56.7
    n-octanol 92.23
    chloroform 509.22
    n-propyl acetate 71.26
    acetic acid 776.84
    dichloromethane 515.91
    cyclohexanone 198.02
    propylene glycol 598.97
    isopropyl acetate 104.29
    DMAc 474.79
    2-ethoxyethanol 652.48
    isopentanol 327.41
    n-heptane 3.99
    ethyl formate 249.47
    1,2-dichloroethane 216.06
    n-hexanol 168.66
    2-methoxyethanol 1214.99
    isobutyl acetate 50.64
    tetrachloromethane 81.21
    n-pentyl acetate 55.98
    transcutol 476.54
    n-heptanol 96.75
    ethylbenzene 24.99
    MIBK 132.48
    2-propoxyethanol 415.93
    tert-butanol 609.23
    MTBE 162.19
    2-butoxyethanol 224.44
    propionic acid 391.06
    o-xylene 39.7
    formic acid 1250.26
    diethyl ether 127.94
    m-xylene 46.14
    p-xylene 37.07
    chlorobenzene 78.81
    dimethyl carbonate 83.81
    n-octane 3.03
    formamide 1041.69
    cyclopentanone 309.55
    2-pentanone 180.19
    anisole 109.69
    cyclopentyl methyl ether 155.28
    gamma-butyrolactone 393.57
    1-methoxy-2-propanol 669.78
    pyridine 190.96
    3-pentanone 90.39
    furfural 426.24
    n-dodecane 3.49
    diethylene glycol 527.14
    diisopropyl ether 33.9
    tert-amyl alcohol 360.4
    acetylacetone 213.04
    n-hexadecane 3.79
    acetophenone 99.39
    methyl propionate 151.12
    isopentyl acetate 57.62
    trichloroethylene 381.62
    n-nonanol 74.68
    cyclohexanol 182.1
    benzyl alcohol 144.87
    2-ethylhexanol 64.95
    isooctanol 74.63
    dipropyl ether 39.59
    1,2-dichlorobenzene 79.5
    ethyl lactate 89.08
    propylene carbonate 177.96
    n-methylformamide 796.52
    2-pentanol 218.31
    n-pentane 6.33
    1-propoxy-2-propanol 197.35
    1-methoxy-2-propyl acetate 99.95
    2-(2-methoxypropoxy) propanol 134.56
    mesitylene 29.36
    ε-caprolactone 185.46
    p-cymene 22.09
    epichlorohydrin 439.47
    1,1,1-trichloroethane 171.39
    2-aminoethanol 1032.01
    morpholine-4-carbaldehyde 486.7
    sulfolane 369.33
    2,2,4-trimethylpentane 6.41
    2-methyltetrahydrofuran 264.86
    n-hexyl acetate 85.26
    isooctane 6.23
    2-(2-butoxyethoxy)ethanol 193.04
    sec-butyl acetate 53.29
    tert-butyl acetate 111.49
    decalin 5.36
    glycerin 794.46
    diglyme 345.14
    acrylic acid 367.15
    isopropyl myristate 33.46
    n-butyric acid 390.78
    acetyl acetate 115.21
    di(2-ethylhexyl) phthalate 43.09
    ethyl propionate 67.85
    nitromethane 869.49
    1,2-diethoxyethane 86.09
    benzonitrile 128.37
    trioctyl phosphate 34.86
    1-bromopropane 94.4
    gamma-valerolactone 461.32
    n-decanol 50.48
    triethyl phosphate 36.28
    4-methyl-2-pentanol 132.27
    propionitrile 247.08
    vinylene carbonate 185.97
    1,1,2-trichlorotrifluoroethane 403.22
    DMS 67.38
    cumene 24.98
    2-octanol 60.53
    2-hexanone 88.75
    octyl acetate 45.2
    limonene 28.6
    1,2-dimethoxyethane 473.23
    ethyl orthosilicate 34.68
    tributyl phosphate 34.75
    diacetone alcohol 223.49
    N,N-dimethylaniline 78.34
    acrylonitrile 349.26
    aniline 139.87
    1,3-propanediol 939.33
    bromobenzene 62.05
    dibromomethane 244.4
    1,1,2,2-tetrachloroethane 275.83
    2-methyl-cyclohexyl acetate 49.33
    tetrabutyl urea 45.78
    diisobutyl methanol 41.93
    2-phenylethanol 112.78
    styrene 28.38
    dioctyl adipate 45.24
    dimethyl sulfate 172.85
    ethyl butyrate 49.4
    methyl lactate 173.47
    butyl lactate 63.85
    diethyl carbonate 34.98
    propanediol butyl ether 183.82
    triethyl orthoformate 39.42
    p-tert-butyltoluene 22.97
    methyl 4-tert-butylbenzoate 100.93
    morpholine 540.94
    tert-butylamine 257.76
    n-dodecanol 35.71
    dimethoxymethane 406.48
    ethylene carbonate 144.79
    cyrene 152.62
    2-ethoxyethyl acetate 85.42
    2-ethylhexyl acetate 39.17
    1,2,4-trichlorobenzene 97.37
    4-methylpyridine 187.32
    dibutyl ether 36.87
    2,6-dimethyl-4-heptanol 41.93
    DEF 205.46
    dimethyl isosorbide 169.79
    tetrachloroethylene 204.8
    eugenol 120.46
    triacetin 80.23
    span 80 103.86
    1,4-butanediol 446.55
    1,1-dichloroethane 236.76
    2-methyl-1-pentanol 192.56
    methyl formate 521.91
    2-methyl-1-butanol 306.16
    n-decane 5.74
    butyronitrile 239.06
    3,7-dimethyl-1-octanol 74.79
    1-chlorooctane 30.36
    1-chlorotetradecane 11.3
    n-nonane 5.14
    undecane 4.25
    tert-butylcyclohexane 6.78
    cyclooctane 2.26
    cyclopentanol 308.29
    tetrahydropyran 194.25
    tert-amyl methyl ether 107.02
    2,5,8-trioxanonane 220.89
    1-hexene 22.97
    2-isopropoxyethanol 317.95
    2,2,2-trifluoroethanol 452.74
    methyl butyrate 98.96

    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