(S)-Batatic acid

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  • Identifiers

    CAS number
    496-07-1

    Molecular formula
    C10H12O4

    SMILES
    CC(CCC(=O)C1=COC=C1)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Caramellic 43.92%
    Roasted 42.59%
    Burnt 32.79%
    Odorless 32.5%
    Savory 31.66%
    Fruity 31.38%
    Nutty 29.03%
    Meaty 28.27%
    Cooked 27.57%
    Milky 26.99%

     

    Flavor
    Odorless 42.64%
    Fruity 27.06%
    Very mild 25.87%
    Sour 25.14%
    Mild 22.64%
    Caramel 21.37%
    Yeast 21.09%
    Faint 19.94%
    Musty 19.79%
    Roquefort cheese 19.75%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    6.43 (neutral)

    Molecular weight
    196.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    333°C

    Melting point expt.

    • 88.5 - 89.5 °C

    Flash point

    • 163.09 ˚C est.

  • Synonyms

    • (S)-Batatic acid
    • 496-07-1
    • (+)-5-(3-Furanyl)-2-methyl-5-oxovaleric acid
    • 5-(FURAN-3-YL)-2-METHYL-5-OXOPENTANOIC ACID
    • SCHEMBL31672972
    • CHEBI:173968
    • DTXSID601291248
    • I+/--Methyl-I -oxo-3-furanpentanoic acid
    • 5-(uran-3-yl)-2-methyl-5-oxopentanoic acid
    • 496-07-1

  • Applications

    Chemical name: (S)-Batatic acid; CAS number: 496-07-1. (S)-Batatic acid is typically regarded as a chiral building block or intermediate in organic synthesis and is commonly evaluated for pharmaceutical and agrochemical applications as a precursor in asymmetric routes. It may also find utility in cosmetics and personal care as a fragrance-related intermediate or functional component in formulations; in materials science it serves as a precursor for polymer chemistry and specialty plastics, and in coatings and inks as a functional intermediate for tailored additives. These uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 110.92
    methanol 296.52
    isopropanol 96.8
    water 5.73
    ethyl acetate 65.29
    n-propanol 71.85
    acetone 130.81
    n-butanol 72.61
    acetonitrile 34.84
    DMF 776.1
    toluene 20.54
    isobutanol 64.81
    1,4-dioxane 196.77
    methyl acetate 77.67
    THF 218.02
    2-butanone 88.76
    n-pentanol 65.24
    sec-butanol 79.86
    n-hexane 0.57
    ethylene glycol 82.89
    NMP 373.48
    cyclohexane 0.93
    DMSO 496.9
    n-butyl acetate 32.94
    n-octanol 17.67
    chloroform 23.98
    n-propyl acetate 42.65
    acetic acid 187.74
    dichloromethane 32.94
    cyclohexanone 123.47
    propylene glycol 112.12
    isopropyl acetate 43.62
    DMAc 753.62
    2-ethoxyethanol 240.95
    isopentanol 96.53
    n-heptane 0.55
    ethyl formate 46.3
    1,2-dichloroethane 30.54
    n-hexanol 34.22
    2-methoxyethanol 375.92
    isobutyl acetate 27.31
    tetrachloromethane 3.05
    n-pentyl acetate 21.9
    transcutol 551.16
    n-heptanol 20.58
    ethylbenzene 13.54
    MIBK 66.67
    2-propoxyethanol 119.27
    tert-butanol 208.9
    MTBE 68.12
    2-butoxyethanol 65.06
    propionic acid 91.68
    o-xylene 25.01
    formic acid 283.8
    diethyl ether 26.77
    m-xylene 22.74
    p-xylene 20.14
    chlorobenzene 18.81
    dimethyl carbonate 60.12
    n-octane 0.4
    formamide 466.91
    cyclopentanone 158.06
    2-pentanone 73.93
    anisole 64.07
    cyclopentyl methyl ether 65.58
    gamma-butyrolactone 194.23
    1-methoxy-2-propanol 252.65
    pyridine 75.92
    3-pentanone 45.31
    furfural 189.26
    n-dodecane 0.56
    diethylene glycol 172.42
    diisopropyl ether 11.01
    tert-amyl alcohol 160.64
    acetylacetone 111.16
    n-hexadecane 0.64
    acetophenone 73.86
    methyl propionate 72.2
    isopentyl acetate 39.35
    trichloroethylene 72.28
    n-nonanol 17.81
    cyclohexanol 60.5
    benzyl alcohol 85.39
    2-ethylhexanol 19.28
    isooctanol 20.35
    dipropyl ether 11.53
    1,2-dichlorobenzene 22.35
    ethyl lactate 45.77
    propylene carbonate 90.58
    n-methylformamide 252.84
    2-pentanol 50.59
    n-pentane 0.44
    1-propoxy-2-propanol 73.58
    1-methoxy-2-propyl acetate 67.24
    2-(2-methoxypropoxy) propanol 106.0
    mesitylene 13.99
    ε-caprolactone 106.99
    p-cymene 8.99
    epichlorohydrin 174.57
    1,1,1-trichloroethane 17.93
    2-aminoethanol 144.22
    morpholine-4-carbaldehyde 367.26
    sulfolane 273.49
    2,2,4-trimethylpentane 1.68
    2-methyltetrahydrofuran 108.02
    n-hexyl acetate 32.34
    isooctane 1.15
    2-(2-butoxyethoxy)ethanol 134.75
    sec-butyl acetate 31.52
    tert-butyl acetate 68.78
    decalin 1.58
    glycerin 203.07
    diglyme 214.31
    acrylic acid 110.39
    isopropyl myristate 14.98
    n-butyric acid 83.39
    acetyl acetate 39.24
    di(2-ethylhexyl) phthalate 26.19
    ethyl propionate 36.81
    nitromethane 272.9
    1,2-diethoxyethane 59.97
    benzonitrile 46.39
    trioctyl phosphate 15.88
    1-bromopropane 8.97
    gamma-valerolactone 256.58
    n-decanol 13.74
    triethyl phosphate 22.62
    4-methyl-2-pentanol 41.6
    propionitrile 28.91
    vinylene carbonate 83.3
    1,1,2-trichlorotrifluoroethane 151.01
    DMS 48.16
    cumene 11.12
    2-octanol 13.34
    2-hexanone 48.79
    octyl acetate 19.81
    limonene 11.89
    1,2-dimethoxyethane 236.07
    ethyl orthosilicate 20.68
    tributyl phosphate 19.3
    diacetone alcohol 156.5
    N,N-dimethylaniline 54.64
    acrylonitrile 55.11
    aniline 57.4
    1,3-propanediol 179.07
    bromobenzene 14.4
    dibromomethane 14.37
    1,1,2,2-tetrachloroethane 57.79
    2-methyl-cyclohexyl acetate 33.05
    tetrabutyl urea 33.21
    diisobutyl methanol 16.2
    2-phenylethanol 48.89
    styrene 15.97
    dioctyl adipate 28.31
    dimethyl sulfate 121.91
    ethyl butyrate 26.59
    methyl lactate 83.47
    butyl lactate 35.13
    diethyl carbonate 21.42
    propanediol butyl ether 93.05
    triethyl orthoformate 24.53
    p-tert-butyltoluene 9.03
    methyl 4-tert-butylbenzoate 59.6
    morpholine 245.9
    tert-butylamine 59.57
    n-dodecanol 10.38
    dimethoxymethane 231.03
    ethylene carbonate 64.97
    cyrene 121.93
    2-ethoxyethyl acetate 48.65
    2-ethylhexyl acetate 25.64
    1,2,4-trichlorobenzene 34.11
    4-methylpyridine 95.86
    dibutyl ether 13.65
    2,6-dimethyl-4-heptanol 16.2
    DEF 146.12
    dimethyl isosorbide 134.83
    tetrachloroethylene 34.19
    eugenol 63.89
    triacetin 57.91
    span 80 67.21
    1,4-butanediol 93.46
    1,1-dichloroethane 19.56
    2-methyl-1-pentanol 75.17
    methyl formate 170.31
    2-methyl-1-butanol 77.69
    n-decane 0.8
    butyronitrile 31.31
    3,7-dimethyl-1-octanol 24.74
    1-chlorooctane 4.58
    1-chlorotetradecane 2.48
    n-nonane 0.62
    undecane 0.66
    tert-butylcyclohexane 1.69
    cyclooctane 0.59
    cyclopentanol 67.44
    tetrahydropyran 61.21
    tert-amyl methyl ether 60.1
    2,5,8-trioxanonane 175.09
    1-hexene 4.29
    2-isopropoxyethanol 136.95
    2,2,2-trifluoroethanol 81.36
    methyl butyrate 56.13

    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