Tricarballylic Acid

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  • Identifiers

    CAS number
    99-14-9

    Molecular formula
    C6H8O6

    SMILES
    C(C(CC(=O)O)C(=O)O)C(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Odorless 60.79%
    Sour 51.07%
    Sharp 25.74%
    Winey 23.6%
    Caramellic 23.46%
    Savory 23.1%
    Cheesy 22.31%
    Buttery 22.06%
    Clean 21.64%
    Burnt 21.48%

    Scent© AI

  • Properties

    XLogP3-AA
    -1.2

    Molecular weight
    176.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    377°C

    Melting point expt.

    • 166 °C

    Flash point est.
    201.37 ˚C

    Solubility expt.

    • 3.32E+05 mg/L @ 18C (exp)

  • Synonyms

    • Tricarballylic acid
    • 99-14-9
    • 1,2,3-Propanetricarboxylic acid
    • Propane-1,2,3-tricarboxylic acid
    • Carballylic acid
    • Tricarballylate
    • beta-Carboxyglutaric acid
    • 1,2,3-Propanetricarboxylicacid
    • 3-carboxyglutaric acid
    • .beta.-Carboxyglutaric acid
    • carboxymethylsuccinic acid
    • CHEBI:45969
    • PROPANE TRICARBOXYLIC ACID
    • NSC2347
    • 3-carboxypentanedioic acid
    • Propane 1,2,3-tricarboxylic acid
    • NSC-2347
    • RA5QH2J020
    • NSC 2347
    • 1,2,3-tricarboxypropane
    • EINECS 202-733-3
    • MFCD00002723
    • AI3-52246
    • DTXSID8059186
    • TRICARBALLYLIC ACID [MI]
    • 1,2,3-Tripropanetricarboxylic acid
    • TRC
    • UNII-RA5QH2J020
    • betaCarboxyglutaric acid
    • Tricarballylic acid, 99%
    • NCIStruc1_000003
    • NCIStruc2_000057
    • SCHEMBL34866
    • 1,3-Propanetricarboxylic acid
    • 1,2,3propanetricarboxylic acid
    • Propane 1,3-tricarboxylic acid
    • Propane-1,3-tricarboxylic acid
    • Propane1,2,3tricarboxylic acid
    • CHEMBL1236394
    • DTXCID3049095
    • NCI2347
    • Propane 1,2,3tricarboxylic acid
    • Propane-1,2,3-tricarboxylicacid
    • 1,2,3-propane tricarboxylic acid
    • AAA09914
    • BDBM50119563
    • CCG-37950
    • NCGC00013020
    • s6286
    • STL573301
    • AKOS000277372
    • DB04562
    • HY-W020215
    • NCGC00013020-02
    • NCGC00096147-01
    • PROPANE TRICARBOXYLIC ACID [INCI]
    • AS-10539
    • NCI60_001896
    • SY049169
    • DB-372131
    • CS-0039229
    • NS00040544
    • P0490
    • C19806
    • EN300-112188
    • H10777
    • AI-942/42301799
    • Q2823313
    • BRD-K22081896-001-01-4
    • Z1255419161
    • 202-733-3
    • InChI=1/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 266.25
    methanol 459.02
    isopropanol 118.56
    water 387.11
    ethyl acetate 34.2
    n-propanol 179.04
    acetone 151.27
    n-butanol 93.98
    acetonitrile 75.27
    DMF 1077.5
    toluene 32.23
    isobutanol 81.1
    1,4-dioxane 255.21
    methyl acetate 56.4
    THF 219.42
    2-butanone 82.13
    n-pentanol 60.32
    sec-butanol 82.82
    n-hexane 15.96
    ethylene glycol 256.83
    NMP 454.22
    cyclohexane 17.1
    DMSO 761.57
    n-butyl acetate 16.25
    n-octanol 39.8
    chloroform 12.82
    n-propyl acetate 17.41
    acetic acid 63.95
    dichloromethane 36.17
    cyclohexanone 64.37
    propylene glycol 138.45
    isopropyl acetate 16.93
    DMAc 725.5
    2-ethoxyethanol 203.52
    isopentanol 49.55
    n-heptane 14.29
    ethyl formate 59.44
    1,2-dichloroethane 57.74
    n-hexanol 38.44
    2-methoxyethanol 369.96
    isobutyl acetate 6.06
    tetrachloromethane 4.23
    n-pentyl acetate 16.37
    transcutol 117.1
    n-heptanol 38.2
    ethylbenzene 19.43
    MIBK 20.72
    2-propoxyethanol 123.19
    tert-butanol 106.34
    MTBE 58.95
    2-butoxyethanol 87.82
    propionic acid 60.78
    o-xylene 37.45
    formic acid 210.74
    diethyl ether 87.77
    m-xylene 21.03
    p-xylene 17.68
    chlorobenzene 9.61
    dimethyl carbonate 68.15
    n-octane 8.49
    formamide 337.27
    cyclopentanone 105.79
    2-pentanone 49.02
    anisole 45.26
    cyclopentyl methyl ether 76.37
    gamma-butyrolactone 139.9
    1-methoxy-2-propanol 167.25
    pyridine 92.01
    3-pentanone 57.42
    furfural 117.97
    n-dodecane 5.3
    diethylene glycol 141.65
    diisopropyl ether 17.74
    tert-amyl alcohol 77.72
    acetylacetone 37.49
    n-hexadecane 5.49
    acetophenone 30.59
    methyl propionate 69.41
    isopentyl acetate 10.41
    trichloroethylene 28.9
    n-nonanol 37.96
    cyclohexanol 51.86
    benzyl alcohol 44.06
    2-ethylhexanol 18.19
    isooctanol 22.93
    dipropyl ether 45.57
    1,2-dichlorobenzene 9.55
    ethyl lactate 24.51
    propylene carbonate 36.03
    n-methylformamide 396.89
    2-pentanol 43.33
    n-pentane 18.91
    1-propoxy-2-propanol 59.24
    1-methoxy-2-propyl acetate 25.04
    2-(2-methoxypropoxy) propanol 58.96
    mesitylene 14.76
    ε-caprolactone 62.11
    p-cymene 10.6
    epichlorohydrin 141.89
    1,1,1-trichloroethane 9.33
    2-aminoethanol 306.82
    morpholine-4-carbaldehyde 400.82
    sulfolane 170.6
    2,2,4-trimethylpentane 4.39
    2-methyltetrahydrofuran 94.69
    n-hexyl acetate 21.85
    isooctane 2.3
    2-(2-butoxyethoxy)ethanol 87.81
    sec-butyl acetate 9.36
    tert-butyl acetate 15.96
    decalin 6.13
    glycerin 206.75
    diglyme 148.01
    acrylic acid 65.15
    isopropyl myristate 11.41
    n-butyric acid 37.14
    acetyl acetate 12.88
    di(2-ethylhexyl) phthalate 13.06
    ethyl propionate 26.26
    nitromethane 136.35
    1,2-diethoxyethane 49.01
    benzonitrile 20.4
    trioctyl phosphate 13.21
    1-bromopropane 31.01
    gamma-valerolactone 180.67
    n-decanol 31.1
    triethyl phosphate 13.06
    4-methyl-2-pentanol 17.93
    propionitrile 60.94
    vinylene carbonate 39.54
    1,1,2-trichlorotrifluoroethane 77.93
    DMS 20.97
    cumene 13.3
    2-octanol 22.1
    2-hexanone 24.53
    octyl acetate 18.72
    limonene 14.4
    1,2-dimethoxyethane 264.92
    ethyl orthosilicate 13.72
    tributyl phosphate 10.05
    diacetone alcohol 34.45
    N,N-dimethylaniline 56.61
    acrylonitrile 79.82
    aniline 49.36
    1,3-propanediol 180.27
    bromobenzene 6.75
    dibromomethane 23.55
    1,1,2,2-tetrachloroethane 34.47
    2-methyl-cyclohexyl acetate 11.05
    tetrabutyl urea 28.88
    diisobutyl methanol 11.1
    2-phenylethanol 27.07
    styrene 17.6
    dioctyl adipate 17.01
    dimethyl sulfate 105.11
    ethyl butyrate 17.49
    methyl lactate 73.01
    butyl lactate 21.5
    diethyl carbonate 12.23
    propanediol butyl ether 58.77
    triethyl orthoformate 17.98
    p-tert-butyltoluene 9.63
    methyl 4-tert-butylbenzoate 34.89
    morpholine 277.95
    tert-butylamine 62.28
    n-dodecanol 24.85
    dimethoxymethane 364.94
    ethylene carbonate 36.9
    cyrene 68.03
    2-ethoxyethyl acetate 24.68
    2-ethylhexyl acetate 9.24
    1,2,4-trichlorobenzene 11.25
    4-methylpyridine 76.05
    dibutyl ether 24.66
    2,6-dimethyl-4-heptanol 11.1
    DEF 143.37
    dimethyl isosorbide 70.9
    tetrachloroethylene 27.05
    eugenol 43.03
    triacetin 20.0
    span 80 41.88
    1,4-butanediol 96.66
    1,1-dichloroethane 19.29
    2-methyl-1-pentanol 32.18
    methyl formate 233.29
    2-methyl-1-butanol 58.75
    n-decane 8.51
    butyronitrile 42.31
    3,7-dimethyl-1-octanol 18.82
    1-chlorooctane 15.46
    1-chlorotetradecane 7.62
    n-nonane 9.08
    undecane 6.6
    tert-butylcyclohexane 3.85
    cyclooctane 10.38
    cyclopentanol 70.81
    tetrahydropyran 102.79
    tert-amyl methyl ether 57.49
    2,5,8-trioxanonane 122.94
    1-hexene 26.3
    2-isopropoxyethanol 81.79
    2,2,2-trifluoroethanol 54.17
    methyl butyrate 30.43

    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