Parasorbic acid

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  • Identifiers

    CAS number
    10048-32-5

    Molecular formula
    C6H8O2

    SMILES
    C[C@H]1CC=CC(=O)O1

    Safety labels

  • Odor profile

    Fragrance
    Sweet 78.93%
    Coumarinic 72.54%
    Coconut 68.06%
    Herbal 64.01%
    Nutty 57.3%
    Spicy 55.65%
    Tobacco 50.67%
    Fruity 48.69%
    Hay 47.69%
    Caramellic 44.68%

     

    Flavor
    Spice 36.73%
    Minty 32.75%
    Caramel 29.48%
    Sweet 27.03%
    Herbal 26.76%
    Maple 22.42%
    Tobacco 21.62%
    Fenugreek 20.41%
    Mint 20.32%
    Cotton candy 20.17%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    7.26 (neutral)

    Molecular weight
    112.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    221°C

    Flash point

    • 56.46 ˚C est.

  • Synonyms

    • Parasorbic acid
    • Parascorbic acid
    • 10048-32-5
    • gamma-Hexenolactone
    • 2-Hexen-5,1-olide
    • DCN48OUK3T
    • (S)-(+)-5,6-Dihydro-6-methyl-2H-pyran-2-one
    • 2H-Pyran-2-one, 5,6-dihydro-6-methyl-, (6S)-
    • DTXSID10893607
    • 5-hydroxy-2-hexenoic acid delta lactone
    • RefChem:858659
    • DTXCID001506736
    • PARASORBICACID
    • (2S)-2-methyl-2,3-dihydropyran-6-one
    • Hexenollactone
    • (S)-parasorbic acid
    • Kyselina paraskorbova
    • (+)-Parasorbinsaeure
    • (s)-2-hexen-5-olide
    • UNII-DCN48OUK3T
    • Kyselina paraskorbova [Czech]
    • (+)-Parasorbinsaeure [German]
    • BRN 0080685
    • 2-Hexenoic acid, 5-hydroxy-, delta-lactone
    • (6S)-6-methyl-5,6-dihydro-2H-pyran-2-one
    • PARASORBIC ACID [MI]
    • 2H-Pyran-2-one, 5,6-dihydro-6-methyl-, (S)-
    • 5-17-09-00130 (Beilstein Handbook Reference)
    • PARASORBIC ACID [IARC]
    • CHEBI:7926
    • SCHEMBL2686203
    • CHEMBL2252704
    • (S)-(+)-PARASORBIC ACID
    • (+)-(6S)-PARASORBIC ACID
    • AKOS006278774
    • DB14121
    • NS00069814
    • (S)-6-METHYL-5,6-DIHYDRO-2-PYRONE
    • C08502
    • EN300-7587224
    • Q27107618
    • 2H-PYRAN-2-ONE, 5,6-DIHYDRO-6-METHYL-, (S)-(+)-
    • 10048-32-5

  • Applications

    Parasorbic acid (CAS 10048-32-5) is primarily encountered as an intermediate in the sorbic acid and related unsaturated diacid chemistry. It is commonly evaluated as a starting material or building block for synthetic routes to sorbic acid derivatives and other unsaturated diacids, and may be used in specialty polymers and coatings formulations as a functionalized diacid or crosslinking component. In fragrance and cosmetic chemistry it is often studied as a precursor to sorbic acid–derived intermediates; in industrial and academic R&D it is used to study isomerization, hydration, and degradation pathways of conjugated diene systems. Handling and use are typically subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 196.31
    methanol 257.57
    isopropanol 117.16
    water 5.39
    ethyl acetate 154.42
    n-propanol 127.2
    acetone 244.74
    n-butanol 103.97
    acetonitrile 228.9
    DMF 385.93
    toluene 40.11
    isobutanol 73.87
    1,4-dioxane 290.61
    methyl acetate 158.37
    THF 352.24
    2-butanone 140.41
    n-pentanol 82.34
    sec-butanol 84.64
    n-hexane 8.74
    ethylene glycol 68.06
    NMP 403.67
    cyclohexane 7.55
    DMSO 488.12
    n-butyl acetate 77.08
    n-octanol 47.25
    chloroform 280.95
    n-propyl acetate 73.8
    acetic acid 445.41
    dichloromethane 279.21
    cyclohexanone 191.92
    propylene glycol 62.05
    isopropyl acetate 75.75
    DMAc 231.03
    2-ethoxyethanol 137.06
    isopentanol 78.93
    n-heptane 5.55
    ethyl formate 103.97
    1,2-dichloroethane 140.81
    n-hexanol 76.17
    2-methoxyethanol 263.83
    isobutyl acetate 42.82
    tetrachloromethane 20.49
    n-pentyl acetate 58.64
    transcutol 756.5
    n-heptanol 33.03
    ethylbenzene 21.24
    MIBK 74.3
    2-propoxyethanol 166.74
    tert-butanol 133.0
    MTBE 73.82
    2-butoxyethanol 80.27
    propionic acid 185.57
    o-xylene 29.95
    formic acid 197.68
    diethyl ether 102.94
    m-xylene 39.73
    p-xylene 28.82
    chlorobenzene 86.73
    dimethyl carbonate 61.75
    n-octane 2.59
    formamide 215.88
    cyclopentanone 268.08
    2-pentanone 128.4
    anisole 74.03
    cyclopentyl methyl ether 123.72
    gamma-butyrolactone 381.21
    1-methoxy-2-propanol 181.89
    pyridine 161.62
    3-pentanone 81.29
    furfural 302.8
    n-dodecane 3.52
    diethylene glycol 168.1
    diisopropyl ether 26.4
    tert-amyl alcohol 89.34
    acetylacetone 186.52
    n-hexadecane 3.97
    acetophenone 75.73
    methyl propionate 120.04
    isopentyl acetate 65.96
    trichloroethylene 266.05
    n-nonanol 41.05
    cyclohexanol 81.96
    benzyl alcohol 68.92
    2-ethylhexanol 39.19
    isooctanol 27.85
    dipropyl ether 40.12
    1,2-dichlorobenzene 77.0
    ethyl lactate 50.6
    propylene carbonate 169.84
    n-methylformamide 202.01
    2-pentanol 66.17
    n-pentane 7.9
    1-propoxy-2-propanol 100.67
    1-methoxy-2-propyl acetate 103.05
    2-(2-methoxypropoxy) propanol 126.15
    mesitylene 24.81
    ε-caprolactone 189.62
    p-cymene 20.48
    epichlorohydrin 293.11
    1,1,1-trichloroethane 106.61
    2-aminoethanol 107.75
    morpholine-4-carbaldehyde 336.95
    sulfolane 410.23
    2,2,4-trimethylpentane 5.38
    2-methyltetrahydrofuran 223.94
    n-hexyl acetate 104.98
    isooctane 4.63
    2-(2-butoxyethoxy)ethanol 187.66
    sec-butyl acetate 48.36
    tert-butyl acetate 87.13
    decalin 7.01
    glycerin 111.12
    diglyme 252.15
    acrylic acid 184.75
    isopropyl myristate 40.92
    n-butyric acid 171.0
    acetyl acetate 119.11
    di(2-ethylhexyl) phthalate 49.59
    ethyl propionate 68.16
    nitromethane 546.95
    1,2-diethoxyethane 134.0
    benzonitrile 103.87
    trioctyl phosphate 32.29
    1-bromopropane 70.7
    gamma-valerolactone 348.34
    n-decanol 31.55
    triethyl phosphate 36.96
    4-methyl-2-pentanol 39.21
    propionitrile 111.63
    vinylene carbonate 158.17
    1,1,2-trichlorotrifluoroethane 181.06
    DMS 98.0
    cumene 19.48
    2-octanol 25.76
    2-hexanone 78.85
    octyl acetate 53.9
    limonene 28.93
    1,2-dimethoxyethane 174.96
    ethyl orthosilicate 33.08
    tributyl phosphate 46.1
    diacetone alcohol 119.05
    N,N-dimethylaniline 51.66
    acrylonitrile 165.13
    aniline 81.33
    1,3-propanediol 134.04
    bromobenzene 77.82
    dibromomethane 155.84
    1,1,2,2-tetrachloroethane 183.26
    2-methyl-cyclohexyl acetate 53.99
    tetrabutyl urea 58.15
    diisobutyl methanol 26.52
    2-phenylethanol 69.69
    styrene 28.53
    dioctyl adipate 66.03
    dimethyl sulfate 120.95
    ethyl butyrate 52.51
    methyl lactate 79.04
    butyl lactate 56.2
    diethyl carbonate 43.81
    propanediol butyl ether 104.93
    triethyl orthoformate 41.17
    p-tert-butyltoluene 20.38
    methyl 4-tert-butylbenzoate 76.26
    morpholine 285.52
    tert-butylamine 63.39
    n-dodecanol 24.8
    dimethoxymethane 175.89
    ethylene carbonate 119.25
    cyrene 108.96
    2-ethoxyethyl acetate 108.85
    2-ethylhexyl acetate 48.73
    1,2,4-trichlorobenzene 101.74
    4-methylpyridine 151.58
    dibutyl ether 50.43
    2,6-dimethyl-4-heptanol 26.52
    DEF 140.44
    dimethyl isosorbide 198.98
    tetrachloroethylene 100.31
    eugenol 85.06
    triacetin 114.04
    span 80 105.04
    1,4-butanediol 56.21
    1,1-dichloroethane 143.53
    2-methyl-1-pentanol 68.86
    methyl formate 155.23
    2-methyl-1-butanol 70.01
    n-decane 4.94
    butyronitrile 104.72
    3,7-dimethyl-1-octanol 47.62
    1-chlorooctane 24.2
    1-chlorotetradecane 11.85
    n-nonane 4.41
    undecane 4.12
    tert-butylcyclohexane 7.53
    cyclooctane 3.06
    cyclopentanol 117.21
    tetrahydropyran 181.78
    tert-amyl methyl ether 58.69
    2,5,8-trioxanonane 208.58
    1-hexene 30.25
    2-isopropoxyethanol 90.01
    2,2,2-trifluoroethanol 122.85
    methyl butyrate 86.43

    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