Npc233393

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  • Identifiers

    CAS number
    1241-87-8

    Molecular formula
    C16H18O9

    SMILES
    C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 77.25%
    Vanilla 25.41%
    Milky 23.5%
    Savory 22.61%
    Sweet 22.28%
    Balsamic 21.13%
    Burnt 20.31%
    Phenolic 19.48%
    Caramellic 19.19%
    Bitter 18.48%

     

    Flavor
    Bitter 61.17%
    Odorless 48.36%
    Bland 31.19%
    Very mild 30.66%
    Sweet-like 24.16%
    Mild 23.34%
    Fenugreek 19.51%
    Seedy 19.41%
    Cotton candy 19.3%
    Yeast 19.29%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.4

    pKa est.
    6.81 (neutral)

    Molecular weight
    354.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1235°C

    Flash point

    • 287.02 ˚C est.

  • Synonyms

    • RefChem:1092921
    • Npc233393
    • 1-Caffeoylquinic acid
    • 1241-87-8
    • 1-O-caffeoylquinic acid
    • trans-1-o-Caffeoylquinic acid
    • 928005-87-2
    • 1-Cqa
    • 8WO78APH4R
    • NPLC-0528
    • (3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid
    • (1S,3R,4S,5R)-1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid
    • Cyclohexanecarboxylic acid, 1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4,5-trihydroxy-, (1alpha,3R,4alpha,5R)-
    • Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (-)-, 1-(3,4-dihydroxycinnamate)
    • 1-O-Caffeoyl quinic acid
    • Cyclohexanecarboxylic acid, 1-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,4,5-trihydroxy-, (1alpha,3R,4alpha,5R)-
    • 1-O-caffeoyl-quinic acid
    • Quinic acid, 1-caffeoyl-
    • UNII-8WO78APH4R
    • orb1297584
    • Quinic acid, 1-caffeoyl-, E-
    • SCHEMBL18180785
    • SCHEMBL29612034
    • ACon1_000282
    • 1-O-(trans-caffeoyl)quinic acid
    • 1-O-dimethoxycinnamoylquinic acid
    • CHEBI:136555
    • DTXSID001308334
    • HY-N0460
    • AKOS025402172
    • AKOS040760125
    • AC-6023
    • EBC-470094
    • FC73815
    • NCGC00180712-01
    • MS-25508
    • PD125742
    • CS-0008987
    • 241C878
    • 2848CBC5-0661-43ED-9EB3-3CDD3AB3BCCD
    • Q27271129
    • 797FE6FE-1329-4C90-9B0E-B583676AD409
    • (3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxy-cyclohexanecarboxylic acid
    • CYCLOHEXANECARBOXYLIC ACID, 1-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-3,4,5-TRIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-
    • Cyclohexanecarboxylic acid, 1-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,4,5-trihydroxy-, (1alpha,3R,4alpha,5R)-
    • CYCLOHEXANECARBOXYLIC ACID, 1-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-3,4,5-TRIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-
    • Cyclohexanecarboxylic acid, 1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4,5-trihydroxy-, (1a,3R,4a,5R),Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (-)-, 1-(3,4-dihydroxycinnamate),Cinnamic acid, 3,4-dihydroxy-, (-)-1-carboxy-3,4,5-trihydroxycyclohexyl ester
    • NCGC00180712-02!(3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid
    • 1241-87-8

  • Applications

    Npc233393 (CAS 1241-87-8) may function as an intermediate in chemical synthesis and can be used as a solvent or processing aid in industrial manufacturing; it may serve as a stabilizer or chelating agent in polymer, coatings, and ink formulations; it may be evaluated as a fragrance ingredient or fixative in fragrance applications; and it can be used in cosmetics and personal care as a solvent or processing aid.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 316.76
    methanol 478.48
    isopropanol 149.09
    water 27.7
    ethyl acetate 30.99
    n-propanol 146.02
    acetone 280.41
    n-butanol 59.11
    acetonitrile 39.6
    DMF 584.42
    toluene 1.69
    isobutanol 29.37
    1,4-dioxane 155.61
    methyl acetate 40.52
    THF 452.81
    2-butanone 81.54
    n-pentanol 22.29
    sec-butanol 60.91
    n-hexane 0.35
    ethylene glycol 350.62
    NMP 166.18
    cyclohexane 0.82
    DMSO 2110.79
    n-butyl acetate 2.73
    n-octanol 8.05
    chloroform 0.7
    n-propyl acetate 6.81
    acetic acid 220.04
    dichloromethane 1.39
    cyclohexanone 34.34
    propylene glycol 214.36
    isopropyl acetate 12.53
    DMAc 463.28
    2-ethoxyethanol 373.5
    isopentanol 21.48
    n-heptane 0.84
    ethyl formate 29.16
    1,2-dichloroethane 3.44
    n-hexanol 9.06
    2-methoxyethanol 983.3
    isobutyl acetate 1.1
    tetrachloromethane 0.29
    n-pentyl acetate 3.38
    transcutol 84.45
    n-heptanol 8.65
    ethylbenzene 0.9
    MIBK 12.2
    2-propoxyethanol 86.47
    tert-butanol 99.98
    MTBE 17.76
    2-butoxyethanol 35.34
    propionic acid 51.45
    o-xylene 1.55
    formic acid 472.05
    diethyl ether 40.39
    m-xylene 1.02
    p-xylene 0.77
    chlorobenzene 0.39
    dimethyl carbonate 36.67
    n-octane 0.64
    formamide 854.87
    cyclopentanone 108.26
    2-pentanone 53.79
    anisole 6.8
    cyclopentyl methyl ether 31.61
    gamma-butyrolactone 105.29
    1-methoxy-2-propanol 367.45
    pyridine 28.85
    3-pentanone 23.29
    furfural 40.35
    n-dodecane 0.39
    diethylene glycol 157.2
    diisopropyl ether 3.15
    tert-amyl alcohol 46.83
    acetylacetone 63.84
    n-hexadecane 0.42
    acetophenone 6.47
    methyl propionate 43.43
    isopentyl acetate 1.81
    trichloroethylene 2.9
    n-nonanol 8.29
    cyclohexanol 23.0
    benzyl alcohol 10.97
    2-ethylhexanol 2.51
    isooctanol 4.61
    dipropyl ether 11.15
    1,2-dichlorobenzene 0.37
    ethyl lactate 13.49
    propylene carbonate 12.34
    n-methylformamide 336.29
    2-pentanol 24.73
    n-pentane 0.64
    1-propoxy-2-propanol 33.35
    1-methoxy-2-propyl acetate 10.69
    2-(2-methoxypropoxy) propanol 23.79
    mesitylene 0.68
    ε-caprolactone 25.16
    p-cymene 0.59
    epichlorohydrin 95.19
    1,1,1-trichloroethane 0.71
    2-aminoethanol 395.45
    morpholine-4-carbaldehyde 195.71
    sulfolane 165.69
    2,2,4-trimethylpentane 0.19
    2-methyltetrahydrofuran 72.46
    n-hexyl acetate 4.76
    isooctane 0.09
    2-(2-butoxyethoxy)ethanol 45.7
    sec-butyl acetate 3.02
    tert-butyl acetate 11.36
    decalin 0.18
    glycerin 381.88
    diglyme 82.82
    acrylic acid 52.99
    isopropyl myristate 2.4
    n-butyric acid 41.09
    acetyl acetate 9.23
    di(2-ethylhexyl) phthalate 2.26
    ethyl propionate 8.49
    nitromethane 376.55
    1,2-diethoxyethane 17.1
    benzonitrile 2.07
    trioctyl phosphate 2.5
    1-bromopropane 1.64
    gamma-valerolactone 176.24
    n-decanol 6.17
    triethyl phosphate 2.39
    4-methyl-2-pentanol 6.09
    propionitrile 12.87
    vinylene carbonate 8.68
    1,1,2-trichlorotrifluoroethane 59.8
    DMS 4.88
    cumene 0.53
    2-octanol 4.66
    2-hexanone 10.23
    octyl acetate 4.16
    limonene 1.09
    1,2-dimethoxyethane 219.62
    ethyl orthosilicate 2.53
    tributyl phosphate 1.88
    diacetone alcohol 51.72
    N,N-dimethylaniline 5.24
    acrylonitrile 19.16
    aniline 9.35
    1,3-propanediol 388.74
    bromobenzene 0.24
    dibromomethane 0.71
    1,1,2,2-tetrachloroethane 3.82
    2-methyl-cyclohexyl acetate 2.07
    tetrabutyl urea 5.51
    diisobutyl methanol 1.85
    2-phenylethanol 5.37
    styrene 0.9
    dioctyl adipate 3.9
    dimethyl sulfate 51.68
    ethyl butyrate 3.59
    methyl lactate 64.76
    butyl lactate 5.6
    diethyl carbonate 2.27
    propanediol butyl ether 27.68
    triethyl orthoformate 3.96
    p-tert-butyltoluene 0.64
    methyl 4-tert-butylbenzoate 8.64
    morpholine 246.69
    tert-butylamine 16.95
    n-dodecanol 4.39
    dimethoxymethane 397.95
    ethylene carbonate 8.67
    cyrene 34.61
    2-ethoxyethyl acetate 8.58
    2-ethylhexyl acetate 1.11
    1,2,4-trichlorobenzene 0.7
    4-methylpyridine 12.03
    dibutyl ether 5.21
    2,6-dimethyl-4-heptanol 1.85
    DEF 70.88
    dimethyl isosorbide 23.91
    tetrachloroethylene 2.66
    eugenol 10.09
    triacetin 6.67
    span 80 15.9
    1,4-butanediol 110.65
    1,1-dichloroethane 1.26
    2-methyl-1-pentanol 8.53
    methyl formate 196.21
    2-methyl-1-butanol 19.81
    n-decane 0.77
    butyronitrile 10.7
    3,7-dimethyl-1-octanol 3.3
    1-chlorooctane 1.57
    1-chlorotetradecane 0.7
    n-nonane 0.75
    undecane 0.53
    tert-butylcyclohexane 0.12
    cyclooctane 0.36
    cyclopentanol 56.78
    tetrahydropyran 61.75
    tert-amyl methyl ether 15.62
    2,5,8-trioxanonane 62.21
    1-hexene 1.27
    2-isopropoxyethanol 92.25
    2,2,2-trifluoroethanol 62.59
    methyl butyrate 10.77

    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