Npc47993

Overview IFRA Request a quote

  • Identifiers

    CAS number
    36413-60-2

    Molecular formula
    C7H12O6

    SMILES
    C1[C@@H](C([C@H](CC1(C(=O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 70.21%
    Sweet 48.7%
    Caramellic 31.91%
    Woody 18.88%
    Burnt 18.3%
    Clean 17.59%
    Milky 17.58%
    Creamy 16.46%
    Buttery 15.82%
    Bitter 15.72%

     

    Flavor
    Odorless 58.74%
    Sweet 53.84%
    Bitter 42.96%
    Sweet-like 29.06%
    Very mild 27.54%
    Very slight 21.73%
    Bland 21.42%
    Fenugreek 21.18%
    Cauliflower 20.91%
    Extremely sweet 20.18%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -2.4

    pKa est.
    4.65 (weak acid)

    Molecular weight
    192.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    787°C

    Flash point

    • 219.35 ˚C est.

  • Synonyms

    • RefChem:1093195
    • Npc47993
    • (+)-quinic acid
    • 36413-60-2
    • (3S,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
    • CHEMBL444501
    • CHEBI:36124
    • 1D-1(OH),3,4/5-tetrahydroxycyclohexanecarboxylic acid
    • (1R,3S,4R,5S)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
    • NSC 1115
    • EINECS 253-023-5
    • AI3-63020
    • Prestwick3_001103
    • BSPBio_001206
    • MLS002154154
    • BPBio1_001328
    • SCHEMBL29815341
    • SCHEMBL30426234
    • DTXSID701337780
    • HMS2098M08
    • HMS2235F23
    • BDBM50591795
    • 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid (1alpha,3alpha,4alpha,5beta)-
    • NCGC00142589-01
    • SMR001233454
    • AB00514049
    • SR-01000838829
    • SR-01000838829-2
    • Q27116711
    • rel-(1|A,3R,4|A,5R)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid
    • Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1alpha,3alpha,4alpha,5beta)-
    • 36413-60-2

  • Applications

    Npc47993 (CAS 36413-60-2) may be used as a solvent and reaction medium in industrial manufacturing; may serve as an intermediate in chemical synthesis; may be a component in coatings, inks, and adhesives formulations; may function as a processing aid in polymer and plastics systems to facilitate processing and tailor material properties; may participate in purification or crystallization steps during chemical production.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 24.51
    methanol 62.33
    isopropanol 8.63
    water 470.95
    ethyl acetate 3.86
    n-propanol 7.5
    acetone 10.05
    n-butanol 6.0
    acetonitrile 3.45
    DMF 257.97
    toluene 1.39
    isobutanol 3.71
    1,4-dioxane 28.63
    methyl acetate 2.09
    THF 19.45
    2-butanone 3.95
    n-pentanol 4.05
    sec-butanol 5.76
    n-hexane 1.16
    ethylene glycol 155.24
    NMP 125.52
    cyclohexane 3.07
    DMSO 548.4
    n-butyl acetate 1.57
    n-octanol 3.44
    chloroform 0.88
    n-propyl acetate 1.31
    acetic acid 12.11
    dichloromethane 1.82
    cyclohexanone 8.44
    propylene glycol 42.31
    isopropyl acetate 2.79
    DMAc 129.8
    2-ethoxyethanol 44.15
    isopentanol 4.22
    n-heptane 4.07
    ethyl formate 2.78
    1,2-dichloroethane 2.88
    n-hexanol 5.13
    2-methoxyethanol 113.67
    isobutyl acetate 0.46
    tetrachloromethane 0.81
    n-pentyl acetate 1.5
    transcutol 21.94
    n-heptanol 5.07
    ethylbenzene 1.16
    MIBK 3.55
    2-propoxyethanol 27.25
    tert-butanol 8.72
    MTBE 3.23
    2-butoxyethanol 15.01
    propionic acid 4.96
    o-xylene 2.97
    formic acid 154.41
    diethyl ether 6.16
    m-xylene 2.42
    p-xylene 1.16
    chlorobenzene 0.44
    dimethyl carbonate 8.13
    n-octane 1.49
    formamide 152.44
    cyclopentanone 10.86
    2-pentanone 5.5
    anisole 2.28
    cyclopentyl methyl ether 9.31
    gamma-butyrolactone 13.97
    1-methoxy-2-propanol 54.39
    pyridine 4.7
    3-pentanone 4.96
    furfural 13.13
    n-dodecane 0.62
    diethylene glycol 66.65
    diisopropyl ether 2.43
    tert-amyl alcohol 6.81
    acetylacetone 9.65
    n-hexadecane 0.68
    acetophenone 3.06
    methyl propionate 6.69
    isopentyl acetate 1.13
    trichloroethylene 2.06
    n-nonanol 3.36
    cyclohexanol 7.88
    benzyl alcohol 3.87
    2-ethylhexanol 2.81
    isooctanol 3.32
    dipropyl ether 6.59
    1,2-dichlorobenzene 0.7
    ethyl lactate 4.91
    propylene carbonate 4.07
    n-methylformamide 61.11
    2-pentanol 4.91
    n-pentane 1.67
    1-propoxy-2-propanol 13.44
    1-methoxy-2-propyl acetate 5.88
    2-(2-methoxypropoxy) propanol 9.72
    mesitylene 2.38
    ε-caprolactone 6.92
    p-cymene 1.81
    epichlorohydrin 10.11
    1,1,1-trichloroethane 0.69
    2-aminoethanol 78.87
    morpholine-4-carbaldehyde 101.37
    sulfolane 56.59
    2,2,4-trimethylpentane 0.55
    2-methyltetrahydrofuran 7.63
    n-hexyl acetate 1.81
    isooctane 0.4
    2-(2-butoxyethoxy)ethanol 15.15
    sec-butyl acetate 0.94
    tert-butyl acetate 3.11
    decalin 0.79
    glycerin 131.48
    diglyme 27.97
    acrylic acid 8.07
    isopropyl myristate 1.1
    n-butyric acid 4.63
    acetyl acetate 2.28
    di(2-ethylhexyl) phthalate 1.43
    ethyl propionate 2.28
    nitromethane 21.32
    1,2-diethoxyethane 4.59
    benzonitrile 1.22
    trioctyl phosphate 1.66
    1-bromopropane 1.23
    gamma-valerolactone 30.93
    n-decanol 2.74
    triethyl phosphate 2.11
    4-methyl-2-pentanol 2.85
    propionitrile 1.6
    vinylene carbonate 3.31
    1,1,2-trichlorotrifluoroethane 24.33
    DMS 2.29
    cumene 1.09
    2-octanol 2.65
    2-hexanone 1.85
    octyl acetate 1.56
    limonene 2.88
    1,2-dimethoxyethane 28.3
    ethyl orthosilicate 2.26
    tributyl phosphate 1.09
    diacetone alcohol 11.67
    N,N-dimethylaniline 4.5
    acrylonitrile 3.16
    aniline 3.22
    1,3-propanediol 49.44
    bromobenzene 0.37
    dibromomethane 1.26
    1,1,2,2-tetrachloroethane 3.37
    2-methyl-cyclohexyl acetate 1.4
    tetrabutyl urea 3.32
    diisobutyl methanol 2.68
    2-phenylethanol 3.55
    styrene 0.81
    dioctyl adipate 1.51
    dimethyl sulfate 22.76
    ethyl butyrate 2.2
    methyl lactate 19.77
    butyl lactate 2.76
    diethyl carbonate 1.18
    propanediol butyl ether 12.28
    triethyl orthoformate 2.58
    p-tert-butyltoluene 1.9
    methyl 4-tert-butylbenzoate 6.06
    morpholine 35.54
    tert-butylamine 4.3
    n-dodecanol 2.28
    dimethoxymethane 58.09
    ethylene carbonate 3.05
    cyrene 21.28
    2-ethoxyethyl acetate 2.7
    2-ethylhexyl acetate 0.95
    1,2,4-trichlorobenzene 0.86
    4-methylpyridine 3.41
    dibutyl ether 1.92
    2,6-dimethyl-4-heptanol 2.68
    DEF 25.21
    dimethyl isosorbide 14.77
    tetrachloroethylene 3.56
    eugenol 7.04
    triacetin 2.85
    span 80 8.25
    1,4-butanediol 23.93
    1,1-dichloroethane 0.88
    2-methyl-1-pentanol 2.6
    methyl formate 25.32
    2-methyl-1-butanol 3.85
    n-decane 1.07
    butyronitrile 1.74
    3,7-dimethyl-1-octanol 2.01
    1-chlorooctane 1.41
    1-chlorotetradecane 0.77
    n-nonane 1.18
    undecane 0.79
    tert-butylcyclohexane 0.43
    cyclooctane 2.35
    cyclopentanol 8.76
    tetrahydropyran 7.66
    tert-amyl methyl ether 4.51
    2,5,8-trioxanonane 24.04
    1-hexene 1.21
    2-isopropoxyethanol 15.69
    2,2,2-trifluoroethanol 19.02
    methyl butyrate 2.4

    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