trans-Aconitic acid

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  • Identifiers

    CAS number
    4023-65-8

    Molecular formula
    C6H6O6

    SMILES
    C(/C(=C\C(=O)O)/C(=O)O)C(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sour 53.62%
    Winey 50.39%
    Caramellic 43.37%
    Odorless 41.62%
    Sweet 38.04%
    Burnt 35.01%
    Sharp 32.29%
    Nutty 31.82%
    Buttery 29.29%
    Clean 26.31%

    Scent© AI

  • Properties

    XLogP3-AA
    -1.0

    Molecular weight
    174.11 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    390°C

    Melting point expt.

    • 194-195 °C (WITH DECOMP)
    • 187 - 191 °C

    Flash point est.
    206.6 ˚C

    Solubility expt.

    • 1 G DISSOLVES IN 5.5 ML WATER @ 13 °C, 2 ML @ 25 °C; SOL IN 2 PARTS 88% ALCOHOL @ 12 °C; SLIGHTLY SOL IN ETHER
    • 472.5 mg/mL
    • soluble in water and alcohol

  • Synonyms

    • trans-Aconitic acid
    • 4023-65-8
    • (E)-prop-1-ene-1,2,3-tricarboxylic acid
    • trans-Aconitate
    • (E)-1-Propene-1,2,3-tricarboxylic acid
    • ACONITIC ACID
    • (E)-Aconitic acid
    • Aconitic acid, (E)-
    • ACONITIC ACID, TRANS
    • (1E)-prop-1-ene-1,2,3-tricarboxylic acid
    • Aconitic acid, trans-
    • 1-Propene-1,2,3-tricarboxylic acid, (1E)-
    • MFCD00002721
    • aconitate
    • trans-Propene-1,2,3-tricarboxylic acid
    • CHEMBL153658
    • (1E)-1-propene-1,2,3-tricarboxylic acid
    • DTXSID1048706
    • CHEBI:32806
    • 7DB37960CW
    • NSC43980
    • NSC-43980
    • Propene-1,2,3-tricarboxylic acid
    • 499-12-7
    • DTXCID8028632
    • 1-Propene-1,2,3-tricarboxylic acid
    • TRA
    • trans Aconitic acid
    • CAS-4023-65-8
    • 1-Propene-1,trans-2,3-tricarboxylic acid
    • 1-Propene-1,2,3-tricarboxylic acid, (E)-
    • NSC7616
    • 1-Propene-1,3-tricarboxylic acid
    • UNII-7DB37960CW
    • transaconitic acid
    • NCGC00182966-01
    • EINECS 223-688-6
    • NSC 43980
    • Spectrum5_000568
    • trans-Aconitic acid, 98%
    • BSPBio_003135
    • SPECTRUM310001
    • SCHEMBL219037
    • trans-Aconitic acid (Standard)
    • HY-W016813R
    • STR02775
    • FEMA NO. 2010, E-
    • Tox21_113103
    • BDBM50036212
    • CCG-38436
    • NCGC00013082
    • s3090
    • trans-Aconitic acid, >=98%, FCC
    • AKOS000490916
    • Tox21_113103_1
    • (1E)1-Propene-1,2,3-tricarboxylate
    • CS-W017529
    • FA52485
    • HY-W016813
    • SDCCGMLS-0066594.P001
    • NCGC00013082-02
    • NCGC00013082-03
    • NCGC00013082-04
    • NCGC00095868-01
    • NCGC00095868-02
    • (1E)-Prop-1-ene-1,2,3-tricarboxylic
    • AC-10006
    • (1E)1-Propene-1,2,3-tricarboxylic acid
    • (E)-prop-1-ene-1,2,3-tricarboxylicacid
    • 1-Propene-1,3-tricarboxylic acid, (E)-
    • 1-Propene-1-trans-2,3-tricarboxylic acid
    • 1-trans-Propene-1,2,3-tricarboxylic acid
    • trans-1-Propene-1,2,3-tricarboxylic acid
    • A0127
    • NS00001021
    • C02341
    • D78372
    • EN300-7397726
    • SR-05000002405
    • SR-05000002405-1
    • Q27104227
    • trans-Aconitic acid 1-Propene-1,2,3-tricarboxylic acid
    • trans-aconitic acid;1-propene-1,2,3-tricarboxylic acid
    • 3E5FE8F1-643F-407E-841A-8FF4E837F331
    • 1,2,3-Propenetricarboxylic acid; trans-Propene-1,2,3-tricarboxylic acid

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 289.0
    methanol 541.15
    isopropanol 109.3
    water 318.5
    ethyl acetate 27.96
    n-propanol 200.84
    acetone 122.03
    n-butanol 95.01
    acetonitrile 76.19
    DMF 814.16
    toluene 24.04
    isobutanol 76.96
    1,4-dioxane 166.03
    methyl acetate 50.2
    THF 201.32
    2-butanone 78.55
    n-pentanol 65.76
    sec-butanol 83.85
    n-hexane 8.53
    ethylene glycol 255.91
    NMP 307.17
    cyclohexane 7.29
    DMSO 566.82
    n-butyl acetate 12.69
    n-octanol 34.64
    chloroform 8.18
    n-propyl acetate 16.75
    acetic acid 45.99
    dichloromethane 26.17
    cyclohexanone 43.16
    propylene glycol 120.61
    isopropyl acetate 12.32
    DMAc 520.08
    2-ethoxyethanol 227.63
    isopentanol 46.36
    n-heptane 9.21
    ethyl formate 46.24
    1,2-dichloroethane 38.55
    n-hexanol 35.91
    2-methoxyethanol 390.28
    isobutyl acetate 5.34
    tetrachloromethane 2.4
    n-pentyl acetate 13.82
    transcutol 87.52
    n-heptanol 36.8
    ethylbenzene 14.03
    MIBK 17.19
    2-propoxyethanol 116.13
    tert-butanol 79.59
    MTBE 43.33
    2-butoxyethanol 81.8
    propionic acid 45.34
    o-xylene 26.42
    formic acid 172.92
    diethyl ether 82.13
    m-xylene 15.21
    p-xylene 12.21
    chlorobenzene 6.33
    dimethyl carbonate 57.61
    n-octane 5.42
    formamide 299.91
    cyclopentanone 78.2
    2-pentanone 43.43
    anisole 41.11
    cyclopentyl methyl ether 59.31
    gamma-butyrolactone 93.17
    1-methoxy-2-propanol 166.11
    pyridine 80.63
    3-pentanone 48.47
    furfural 74.04
    n-dodecane 3.78
    diethylene glycol 130.75
    diisopropyl ether 11.82
    tert-amyl alcohol 65.89
    acetylacetone 25.97
    n-hexadecane 3.9
    acetophenone 23.88
    methyl propionate 61.03
    isopentyl acetate 7.92
    trichloroethylene 19.83
    n-nonanol 33.11
    cyclohexanol 38.59
    benzyl alcohol 41.94
    2-ethylhexanol 15.53
    isooctanol 21.6
    dipropyl ether 38.83
    1,2-dichlorobenzene 5.66
    ethyl lactate 21.68
    propylene carbonate 20.91
    n-methylformamide 372.27
    2-pentanol 39.37
    n-pentane 11.51
    1-propoxy-2-propanol 51.27
    1-methoxy-2-propyl acetate 18.81
    2-(2-methoxypropoxy) propanol 52.76
    mesitylene 9.37
    ε-caprolactone 37.33
    p-cymene 7.96
    epichlorohydrin 118.81
    1,1,1-trichloroethane 5.51
    2-aminoethanol 321.08
    morpholine-4-carbaldehyde 255.23
    sulfolane 109.81
    2,2,4-trimethylpentane 2.46
    2-methyltetrahydrofuran 77.03
    n-hexyl acetate 17.08
    isooctane 1.31
    2-(2-butoxyethoxy)ethanol 77.04
    sec-butyl acetate 7.8
    tert-butyl acetate 11.39
    decalin 3.18
    glycerin 162.79
    diglyme 121.95
    acrylic acid 47.16
    isopropyl myristate 9.24
    n-butyric acid 26.49
    acetyl acetate 8.23
    di(2-ethylhexyl) phthalate 10.8
    ethyl propionate 22.57
    nitromethane 107.09
    1,2-diethoxyethane 37.14
    benzonitrile 16.69
    trioctyl phosphate 11.15
    1-bromopropane 25.98
    gamma-valerolactone 116.02
    n-decanol 27.3
    triethyl phosphate 9.55
    4-methyl-2-pentanol 15.84
    propionitrile 70.7
    vinylene carbonate 23.37
    1,1,2-trichlorotrifluoroethane 56.13
    DMS 13.9
    cumene 8.98
    2-octanol 20.29
    2-hexanone 23.44
    octyl acetate 15.93
    limonene 10.03
    1,2-dimethoxyethane 241.7
    ethyl orthosilicate 10.38
    tributyl phosphate 7.75
    diacetone alcohol 27.66
    N,N-dimethylaniline 44.19
    acrylonitrile 87.19
    aniline 43.68
    1,3-propanediol 174.25
    bromobenzene 4.39
    dibromomethane 15.29
    1,1,2,2-tetrachloroethane 20.66
    2-methyl-cyclohexyl acetate 8.41
    tetrabutyl urea 23.89
    diisobutyl methanol 8.59
    2-phenylethanol 24.12
    styrene 13.38
    dioctyl adipate 13.79
    dimethyl sulfate 75.03
    ethyl butyrate 14.07
    methyl lactate 57.17
    butyl lactate 16.29
    diethyl carbonate 10.07
    propanediol butyl ether 49.23
    triethyl orthoformate 13.4
    p-tert-butyltoluene 6.92
    methyl 4-tert-butylbenzoate 29.89
    morpholine 215.1
    tert-butylamine 46.24
    n-dodecanol 21.32
    dimethoxymethane 348.05
    ethylene carbonate 21.72
    cyrene 55.64
    2-ethoxyethyl acetate 19.82
    2-ethylhexyl acetate 6.9
    1,2,4-trichlorobenzene 7.06
    4-methylpyridine 59.07
    dibutyl ether 19.15
    2,6-dimethyl-4-heptanol 8.59
    DEF 110.29
    dimethyl isosorbide 55.38
    tetrachloroethylene 16.29
    eugenol 38.35
    triacetin 13.42
    span 80 33.55
    1,4-butanediol 101.29
    1,1-dichloroethane 13.41
    2-methyl-1-pentanol 32.92
    methyl formate 202.71
    2-methyl-1-butanol 58.49
    n-decane 6.01
    butyronitrile 41.97
    3,7-dimethyl-1-octanol 15.84
    1-chlorooctane 11.48
    1-chlorotetradecane 6.0
    n-nonane 5.97
    undecane 4.68
    tert-butylcyclohexane 2.2
    cyclooctane 5.0
    cyclopentanol 59.23
    tetrahydropyran 76.28
    tert-amyl methyl ether 43.15
    2,5,8-trioxanonane 103.04
    1-hexene 19.91
    2-isopropoxyethanol 86.45
    2,2,2-trifluoroethanol 36.84
    methyl butyrate 25.22

    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