Trimethyl citrate

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  • Identifiers

    CAS number
    1587-20-8

    Molecular formula
    C9H14O7

    SMILES
    COC(=O)CC(CC(=O)OC)(C(=O)OC)O

  • Odor profile

    Fruity 82.76%
    Winey 57.01%
    Caramellic 46.71%
    Sweet 42.05%
    Ethereal 41.34%
    Apple 34.38%
    Buttery 32.06%
    Sour 28.76%
    Rummy 27.47%
    Fermented 25.44%

    Scent© AI

  • Properties

    XLogP3-AA
    -1.0

    Molecular weight
    234.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    300°C

    Flash point est.
    119.19 ˚C

  • Synonyms

    • Trimethyl citrate
    • 1587-20-8
    • trimethyl 2-hydroxypropane-1,2,3-tricarboxylate
    • Citric acid, trimethyl ester
    • 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trimethyl ester
    • 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-trimethyl ester
    • EINECS 216-449-2
    • NSC 75824
    • NSC-75824
    • Citric Acid Trimethyl Ester
    • 2P8176332L
    • DTXSID2061804
    • MFCD00025889
    • 1,2,3-trimethyl 2-hydroxypropane-1,2,3-tricarboxylate
    • C9H14O7
    • UNII-2P8176332L
    • TRIMETHYL ITRATE
    • Trimethyl2-hydroxypropane-1,2,3-tricarboxylate
    • NCIOpen2_004149
    • SCHEMBL168730
    • CHEMBL455514
    • Trimethyl citrate, >=98.0%
    • DTXCID1035105
    • HDDLVZWGOPWKFW-UHFFFAOYSA-
    • 3-Hydroxy-3-methoxycarbonylpentanedioic acid, dimethyl ester
    • NSC75824
    • Citric acid, trimethyl ester (8CI)
    • AKOS015901740
    • CS-W014165
    • FT33331
    • AS-12383
    • DB-261198
    • NS00025164
    • EN300-749076
    • W11576
    • Trimethyl 2-hydroxy-1,2,3-propanetricarboxylate #
    • Q27255361
    • 1,3-Propanetricarboxylic acid, 2-hydroxy-, trimethyl ester
    • 1,2,3-Propanetricarboxylicacid, 2-hydroxy-, 1,2,3-trimethyl ester
    • 2-Hydroxy-1,2,3-propanetricarboxylic acid 1,2,3-trimethyl ester
    • 2-Hydroxy-1,2,3-propanetricarboxylic Acid Trimethyl Ester; Trimethyl Ester Citric Acid; 3-Hydroxy-3-methoxycarbonylpentanedioic Acid Dimethyl Ester; NSC 75824
    • 216-449-2
    • InChI=1/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 45.86
    methanol 106.15
    isopropanol 29.57
    water 6.86
    ethyl acetate 68.45
    n-propanol 26.34
    acetone 141.53
    n-butanol 14.88
    acetonitrile 81.56
    DMF 1069.29
    toluene 12.71
    isobutanol 17.52
    1,4-dioxane 110.27
    methyl acetate 102.74
    THF 259.28
    2-butanone 81.7
    n-pentanol 11.7
    sec-butanol 24.49
    n-hexane 1.65
    ethylene glycol 33.89
    NMP 1435.85
    cyclohexane 1.81
    DMSO 1394.36
    n-butyl acetate 25.92
    n-octanol 7.75
    chloroform 103.78
    n-propyl acetate 39.93
    acetic acid 195.83
    dichloromethane 163.1
    cyclohexanone 116.23
    propylene glycol 27.12
    isopropyl acetate 39.17
    DMAc 1112.89
    2-ethoxyethanol 96.29
    isopentanol 13.93
    n-heptane 1.09
    ethyl formate 79.16
    1,2-dichloroethane 99.68
    n-hexanol 7.91
    2-methoxyethanol 197.7
    isobutyl acetate 15.42
    tetrachloromethane 13.15
    n-pentyl acetate 12.97
    transcutol 129.33
    n-heptanol 5.64
    ethylbenzene 12.41
    MIBK 28.98
    2-propoxyethanol 60.98
    tert-butanol 48.99
    MTBE 40.9
    2-butoxyethanol 25.17
    propionic acid 79.22
    o-xylene 20.56
    formic acid 313.62
    diethyl ether 32.32
    m-xylene 11.1
    p-xylene 15.68
    chlorobenzene 24.25
    dimethyl carbonate 135.89
    n-octane 0.53
    formamide 691.41
    cyclopentanone 252.43
    2-pentanone 50.75
    anisole 72.31
    cyclopentyl methyl ether 81.68
    gamma-butyrolactone 507.54
    1-methoxy-2-propanol 118.17
    pyridine 112.85
    3-pentanone 56.14
    furfural 491.15
    n-dodecane 0.45
    diethylene glycol 70.6
    diisopropyl ether 7.87
    tert-amyl alcohol 46.59
    acetylacetone 121.75
    n-hexadecane 0.53
    acetophenone 100.63
    methyl propionate 108.62
    isopentyl acetate 23.31
    trichloroethylene 211.76
    n-nonanol 7.49
    cyclohexanol 23.05
    benzyl alcohol 47.58
    2-ethylhexanol 7.41
    isooctanol 5.33
    dipropyl ether 15.53
    1,2-dichlorobenzene 41.02
    ethyl lactate 46.01
    propylene carbonate 206.12
    n-methylformamide 426.1
    2-pentanol 11.62
    n-pentane 1.2
    1-propoxy-2-propanol 36.24
    1-methoxy-2-propyl acetate 63.33
    2-(2-methoxypropoxy) propanol 53.97
    mesitylene 7.74
    ε-caprolactone 142.58
    p-cymene 7.79
    epichlorohydrin 320.71
    1,1,1-trichloroethane 47.86
    2-aminoethanol 48.51
    morpholine-4-carbaldehyde 686.27
    sulfolane 996.38
    2,2,4-trimethylpentane 1.51
    2-methyltetrahydrofuran 119.52
    n-hexyl acetate 21.1
    isooctane 0.55
    2-(2-butoxyethoxy)ethanol 42.15
    sec-butyl acetate 24.46
    tert-butyl acetate 48.64
    decalin 2.46
    glycerin 87.53
    diglyme 140.03
    acrylic acid 112.38
    isopropyl myristate 8.47
    n-butyric acid 56.72
    acetyl acetate 66.77
    di(2-ethylhexyl) phthalate 15.47
    ethyl propionate 53.98
    nitromethane 753.37
    1,2-diethoxyethane 24.33
    benzonitrile 41.88
    trioctyl phosphate 8.59
    1-bromopropane 24.62
    gamma-valerolactone 441.72
    n-decanol 5.09
    triethyl phosphate 38.13
    4-methyl-2-pentanol 7.54
    propionitrile 39.72
    vinylene carbonate 187.99
    1,1,2-trichlorotrifluoroethane 344.39
    DMS 64.05
    cumene 9.95
    2-octanol 4.14
    2-hexanone 32.81
    octyl acetate 11.26
    limonene 11.26
    1,2-dimethoxyethane 195.33
    ethyl orthosilicate 28.12
    tributyl phosphate 13.66
    diacetone alcohol 73.45
    N,N-dimethylaniline 74.62
    acrylonitrile 90.24
    aniline 42.57
    1,3-propanediol 46.59
    bromobenzene 19.97
    dibromomethane 70.59
    1,1,2,2-tetrachloroethane 162.33
    2-methyl-cyclohexyl acetate 33.18
    tetrabutyl urea 25.23
    diisobutyl methanol 6.12
    2-phenylethanol 26.0
    styrene 16.04
    dioctyl adipate 21.0
    dimethyl sulfate 457.28
    ethyl butyrate 34.25
    methyl lactate 110.68
    butyl lactate 20.34
    diethyl carbonate 35.36
    propanediol butyl ether 26.78
    triethyl orthoformate 30.54
    p-tert-butyltoluene 7.35
    methyl 4-tert-butylbenzoate 59.61
    morpholine 166.49
    tert-butylamine 23.15
    n-dodecanol 3.72
    dimethoxymethane 272.84
    ethylene carbonate 116.97
    cyrene 143.26
    2-ethoxyethyl acetate 28.97
    2-ethylhexyl acetate 18.82
    1,2,4-trichlorobenzene 60.17
    4-methylpyridine 114.16
    dibutyl ether 9.06
    2,6-dimethyl-4-heptanol 6.12
    DEF 189.83
    dimethyl isosorbide 146.74
    tetrachloroethylene 104.2
    eugenol 45.68
    triacetin 61.78
    span 80 28.2
    1,4-butanediol 18.5
    1,1-dichloroethane 48.37
    2-methyl-1-pentanol 12.36
    methyl formate 336.4
    2-methyl-1-butanol 16.0
    n-decane 0.86
    butyronitrile 23.87
    3,7-dimethyl-1-octanol 8.55
    1-chlorooctane 4.71
    1-chlorotetradecane 1.74
    n-nonane 0.78
    undecane 0.6
    tert-butylcyclohexane 1.76
    cyclooctane 0.89
    cyclopentanol 40.08
    tetrahydropyran 50.47
    tert-amyl methyl ether 42.57
    2,5,8-trioxanonane 94.8
    1-hexene 5.66
    2-isopropoxyethanol 47.8
    2,2,2-trifluoroethanol 157.54
    methyl butyrate 75.08

    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