4-Methyl-5-oxo-2-tridecyl-2,5-dihydrofuran-3-carboxylic acid

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  • Identifiers

    CAS number
    22800-25-5

    Molecular formula
    C19H32O4

    SMILES
    CCCCCCCCCCCCCC1C(=C(C(=O)O1)C)C(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fatty 52.39%
    Waxy 44.94%
    Lactonic 41.37%
    Milky 38.75%
    Oily 35.47%
    Creamy 33.91%
    Dairy 33.77%
    Odorless 32.02%
    Buttery 31.73%
    Peach 29.98%

     

    Flavor
    Herbal 34.36%
    Oily 29.67%
    Waxy 29.04%
    Fatty 28.48%
    Bland 25.49%
    Mild 24.65%
    Odorless 23.28%
    Faint 22.48%
    Celery 22.29%
    Slightly waxy 22.07%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.5

    pKa est.
    6.51 (neutral)

    Molecular weight
    324.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    456°C

    Flash point

    • 198.35 ˚C est.

  • Synonyms

    • 4-methyl-5-oxo-2-tridecyl-2,5-dihydrofuran-3-carboxylic acid
    • DTXSID60945483
    • RefChem:525348
    • DTXCID801373797
    • 958-727-2
    • Lichesterinic acid
    • l-Lichesteric acid
    • 22800-25-5
    • 493-47-0
    • (-)-Lichesterinic acid
    • EINECS 245-227-8
    • (S)-2-Tridecyl-2,5-dihydro-4-methyl-5-oxo-3-furoic acid
    • l-2,5-Dihydro-4-methyl-5-oxo-2-tridecyl-3-furoic acid
    • 3-Furancarboxylic acid, 2,5-dihydro-4-methyl-5-oxo-2-tridecyl-, (S)-
    • SLQVVNFTCYVCPB-UHFFFAOYSA-N
    • 3-Furoic acid, 2,5-dihydro-4-methyl-5-oxo-2-tridecyl-, l-
    • 3-Furoic acid, 2,5-dihydro-4-methyl-5-oxo-2-tridecyl-, (S)-(-)-
    • NSC118103
    • EBC-618337
    • NSC-118103
    • 22800-25-5

  • Applications

    4-Methyl-5-oxo-2-tridecyl-2,5-dihydrofuran-3-carboxylic acid, CAS 22800-25-5, is primarily viewed as a fragrance intermediate and building block in chemical synthesis, typically used as an intermediate to prepare other aroma compounds. In perfumery and fragrance applications, it may serve as a fragrance ingredient or precursor to develop scent systems. In cosmetics and personal care, it can function as a fragrance component or precursor for scent development. In household and cleaning products, it may be used as a fragrance ingredient to impart or stabilize aroma profiles, subject to regulatory limits. In industrial manufacturing and coatings/inks, it can act as a specialty chemical intermediate for synthesis of tailored fragrance-related compounds or as a component for resin and polymer systems with odor-related functionality. In polymers/plastics, it may serve as a building block for fragrance-containing polymers or as a processing aid with odor-related characteristics. Actual use depends on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 684.24
    methanol 617.27
    isopropanol 708.35
    water 0.29
    ethyl acetate 866.74
    n-propanol 754.97
    acetone 1120.46
    n-butanol 636.26
    acetonitrile 449.47
    DMF 2212.32
    toluene 367.55
    isobutanol 612.39
    1,4-dioxane 896.63
    methyl acetate 746.6
    THF 2171.57
    2-butanone 1143.45
    n-pentanol 388.84
    sec-butanol 693.99
    n-hexane 29.03
    ethylene glycol 41.7
    NMP 2444.13
    cyclohexane 86.25
    DMSO 1405.41
    n-butyl acetate 633.47
    n-octanol 119.58
    chloroform 1744.8
    n-propyl acetate 698.45
    acetic acid 425.57
    dichloromethane 2061.01
    cyclohexanone 1961.21
    propylene glycol 124.91
    isopropyl acetate 733.03
    DMAc 2169.96
    2-ethoxyethanol 640.86
    isopentanol 559.02
    n-heptane 9.64
    ethyl formate 432.01
    1,2-dichloroethane 1654.94
    n-hexanol 228.39
    2-methoxyethanol 866.0
    isobutyl acetate 478.54
    tetrachloromethane 313.29
    n-pentyl acetate 595.22
    transcutol 1100.1
    n-heptanol 148.26
    ethylbenzene 183.06
    MIBK 623.66
    2-propoxyethanol 534.69
    tert-butanol 740.3
    MTBE 834.66
    2-butoxyethanol 424.36
    propionic acid 525.71
    o-xylene 241.56
    formic acid 124.84
    diethyl ether 673.7
    m-xylene 237.16
    p-xylene 268.17
    chlorobenzene 629.08
    dimethyl carbonate 307.66
    n-octane 8.29
    formamide 353.46
    cyclopentanone 2126.34
    2-pentanone 981.16
    anisole 414.49
    cyclopentyl methyl ether 1016.11
    gamma-butyrolactone 2004.85
    1-methoxy-2-propanol 779.99
    pyridine 1167.11
    3-pentanone 742.8
    furfural 1090.1
    n-dodecane 6.7
    diethylene glycol 231.0
    diisopropyl ether 193.64
    tert-amyl alcohol 686.61
    acetylacetone 988.52
    n-hexadecane 8.2
    acetophenone 518.29
    methyl propionate 750.41
    isopentyl acetate 624.06
    trichloroethylene 2366.85
    n-nonanol 116.41
    cyclohexanol 671.92
    benzyl alcohol 363.9
    2-ethylhexanol 147.74
    isooctanol 143.18
    dipropyl ether 189.32
    1,2-dichlorobenzene 576.92
    ethyl lactate 256.98
    propylene carbonate 1017.73
    n-methylformamide 862.94
    2-pentanol 436.61
    n-pentane 30.09
    1-propoxy-2-propanol 388.42
    1-methoxy-2-propyl acetate 602.59
    2-(2-methoxypropoxy) propanol 300.45
    mesitylene 142.66
    ε-caprolactone 1602.22
    p-cymene 89.27
    epichlorohydrin 2176.57
    1,1,1-trichloroethane 1338.48
    2-aminoethanol 218.34
    morpholine-4-carbaldehyde 1493.38
    sulfolane 2294.48
    2,2,4-trimethylpentane 28.82
    2-methyltetrahydrofuran 1686.83
    n-hexyl acetate 521.91
    isooctane 17.32
    2-(2-butoxyethoxy)ethanol 407.72
    sec-butyl acetate 534.5
    tert-butyl acetate 779.54
    decalin 43.19
    glycerin 147.91
    diglyme 930.07
    acrylic acid 345.42
    isopropyl myristate 152.52
    n-butyric acid 916.16
    acetyl acetate 439.77
    di(2-ethylhexyl) phthalate 152.64
    ethyl propionate 573.06
    nitromethane 954.94
    1,2-diethoxyethane 533.67
    benzonitrile 479.26
    trioctyl phosphate 107.53
    1-bromopropane 856.95
    gamma-valerolactone 2290.92
    n-decanol 75.59
    triethyl phosphate 181.35
    4-methyl-2-pentanol 227.17
    propionitrile 578.25
    vinylene carbonate 730.41
    1,1,2-trichlorotrifluoroethane 973.9
    DMS 403.02
    cumene 116.41
    2-octanol 126.5
    2-hexanone 619.42
    octyl acetate 207.99
    limonene 152.53
    1,2-dimethoxyethane 1039.2
    ethyl orthosilicate 175.3
    tributyl phosphate 148.91
    diacetone alcohol 718.65
    N,N-dimethylaniline 274.5
    acrylonitrile 610.74
    aniline 501.58
    1,3-propanediol 385.77
    bromobenzene 653.69
    dibromomethane 1246.18
    1,1,2,2-tetrachloroethane 2082.45
    2-methyl-cyclohexyl acetate 346.67
    tetrabutyl urea 216.78
    diisobutyl methanol 94.5
    2-phenylethanol 276.59
    styrene 235.87
    dioctyl adipate 239.7
    dimethyl sulfate 575.76
    ethyl butyrate 395.78
    methyl lactate 317.94
    butyl lactate 374.87
    diethyl carbonate 228.87
    propanediol butyl ether 280.01
    triethyl orthoformate 250.12
    p-tert-butyltoluene 86.3
    methyl 4-tert-butylbenzoate 406.86
    morpholine 1595.6
    tert-butylamine 428.35
    n-dodecanol 53.77
    dimethoxymethane 883.67
    ethylene carbonate 715.85
    cyrene 384.1
    2-ethoxyethyl acetate 677.84
    2-ethylhexyl acetate 453.2
    1,2,4-trichlorobenzene 726.55
    4-methylpyridine 1172.47
    dibutyl ether 197.14
    2,6-dimethyl-4-heptanol 94.5
    DEF 1287.89
    dimethyl isosorbide 599.45
    tetrachloroethylene 1233.12
    eugenol 340.24
    triacetin 462.63
    span 80 246.08
    1,4-butanediol 160.92
    1,1-dichloroethane 1463.2
    2-methyl-1-pentanol 377.89
    methyl formate 414.36
    2-methyl-1-butanol 573.05
    n-decane 12.96
    butyronitrile 612.07
    3,7-dimethyl-1-octanol 137.73
    1-chlorooctane 105.22
    1-chlorotetradecane 33.79
    n-nonane 11.22
    undecane 8.82
    tert-butylcyclohexane 31.56
    cyclooctane 17.79
    cyclopentanol 845.84
    tetrahydropyran 1426.0
    tert-amyl methyl ether 590.3
    2,5,8-trioxanonane 489.96
    1-hexene 172.58
    2-isopropoxyethanol 464.1
    2,2,2-trifluoroethanol 228.08
    methyl butyrate 853.59

    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