1-Isopropyl citrate

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  • Identifiers

    CAS number
    101396-15-0

    Molecular formula
    C9H14O7

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 51.64%
    Odorless 42.22%
    Sour 42.21%
    Winey 35.83%
    Buttery 33.81%
    Caramellic 33.27%
    Sweet 29.96%
    Creamy 27.57%
    Milky 26.55%
    Fatty 25.12%

     

    Flavor
    Odorless 60.5%
    Fruity 33.28%
    Mild 32.88%
    Very mild 31.8%
    Sour 31.22%
    Bland 26.33%
    Yeast 22.04%
    Sweet-like 21.08%
    Stinky 20.61%
    Roquefort cheese 20.27%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.6

    pKa est.
    4.18 (weak acid)

    Molecular weight
    234.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    388°C

    Flash point

    • 181.17 ˚C est.

  • Synonyms

    • 1-Isopropyl citrate
    • 101396-15-0
    • 0GG8VH216P
    • 2-hydroxy-2-[2-oxo-2-(propan-2-yloxy)ethyl]butanedioic acid
    • UNII-0GG8VH216P
    • 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1-(1-methylethyl) ester
    • 2-hydroxy-2-(2-oxo-2-(propan-2-yloxy)ethyl)butanedioic acid
    • RefChem:76128
    • Citric Acid Isopropyl Ester
    • Monoisopropyl citrate
    • 1321-57-9
    • 2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid
    • Citric acid, monoisopropyl ester
    • (1-Methylethyl) dihydrogen 2-hydroxypropane-1,2,3-tricarboxylate
    • 2-Hydroxy-2-(2-isopropoxy-2-oxoethyl)succinic acid
    • MFCD00060079
    • Mono(1-methylethyl) 2-hydroxy-1,2,3-propanetricarboxylate
    • EINECS 215-319-2
    • UNII-GL3533UI0R
    • SCHEMBL37069
    • GL3533UI0R
    • DTXSID30583316
    • CHEBI:168595
    • SKHXHUZZFVMERR-UHFFFAOYSA-N
    • 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, mono(1-methylethyl) ester
    • AKOS025295285
    • AS-59130
    • NS00013786
    • Q27236756
    • 2-hydroxy-2-(2-isopropoxy-2-oxo-ethyl)butanedioic acid
    • 2-Hydroxy-2-{2-oxo-2-[(propan-2-yl)oxy]ethyl}butanedioate
    • 1321-57-9

  • Applications

    1-Isopropyl citrate (CAS 101396-15-0) is primarily employed as a plasticizer and processing aid in polymers and adhesives, imparting flexibility to PVC and related plastics while contributing to softer, more durable films. It also serves as a polar solvent/solubilizer in coatings, inks, and cosmetic formulations, enabling dispersion of active ingredients and fragrance materials. In cosmetics and personal care, it can function as a mild solvent and carrier for ingredients, and may enhance texture and sensorial properties. In perfumery and fragrance applications, it is used as a solvent and carrier for fragrance oils, aiding fragrance release in formulations. Additionally, it appears as a component in household and industrial cleaners as a mild solvent, helping to dissolve oils and residues. Its use is typically as an intermediate or processing aid in industrial manufacturing, and it remains subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 239.23
    methanol 630.32
    isopropanol 114.41
    water 70.22
    ethyl acetate 20.23
    n-propanol 122.68
    acetone 115.08
    n-butanol 72.02
    acetonitrile 25.07
    DMF 1956.82
    toluene 5.25
    isobutanol 56.48
    1,4-dioxane 99.03
    methyl acetate 30.4
    THF 319.16
    2-butanone 43.76
    n-pentanol 42.07
    sec-butanol 64.87
    n-hexane 2.3
    ethylene glycol 207.47
    NMP 999.38
    cyclohexane 1.32
    DMSO 1554.93
    n-butyl acetate 12.56
    n-octanol 15.46
    chloroform 5.24
    n-propyl acetate 20.81
    acetic acid 178.47
    dichloromethane 10.99
    cyclohexanone 70.59
    propylene glycol 218.15
    isopropyl acetate 15.28
    DMAc 960.59
    2-ethoxyethanol 263.56
    isopentanol 50.09
    n-heptane 1.21
    ethyl formate 53.32
    1,2-dichloroethane 14.84
    n-hexanol 21.48
    2-methoxyethanol 603.29
    isobutyl acetate 8.37
    tetrachloromethane 1.24
    n-pentyl acetate 8.32
    transcutol 182.14
    n-heptanol 12.32
    ethylbenzene 5.57
    MIBK 30.04
    2-propoxyethanol 143.87
    tert-butanol 153.15
    MTBE 28.21
    2-butoxyethanol 52.68
    propionic acid 72.76
    o-xylene 8.24
    formic acid 513.05
    diethyl ether 26.11
    m-xylene 6.0
    p-xylene 6.05
    chlorobenzene 3.12
    dimethyl carbonate 71.03
    n-octane 0.56
    formamide 635.34
    cyclopentanone 151.35
    2-pentanone 41.65
    anisole 35.96
    cyclopentyl methyl ether 68.3
    gamma-butyrolactone 235.14
    1-methoxy-2-propanol 351.34
    pyridine 36.65
    3-pentanone 24.88
    furfural 187.8
    n-dodecane 0.47
    diethylene glycol 191.84
    diisopropyl ether 6.08
    tert-amyl alcohol 90.77
    acetylacetone 58.36
    n-hexadecane 0.51
    acetophenone 41.28
    methyl propionate 49.3
    isopentyl acetate 11.64
    trichloroethylene 15.93
    n-nonanol 14.15
    cyclohexanol 37.57
    benzyl alcohol 43.26
    2-ethylhexanol 10.66
    isooctanol 9.97
    dipropyl ether 17.14
    1,2-dichlorobenzene 4.74
    ethyl lactate 42.07
    propylene carbonate 91.61
    n-methylformamide 632.12
    2-pentanol 33.26
    n-pentane 1.89
    1-propoxy-2-propanol 70.81
    1-methoxy-2-propyl acetate 35.25
    2-(2-methoxypropoxy) propanol 74.13
    mesitylene 4.32
    ε-caprolactone 83.17
    p-cymene 3.48
    epichlorohydrin 141.71
    1,1,1-trichloroethane 3.6
    2-aminoethanol 348.55
    morpholine-4-carbaldehyde 573.09
    sulfolane 475.92
    2,2,4-trimethylpentane 0.99
    2-methyltetrahydrofuran 89.12
    n-hexyl acetate 14.87
    isooctane 0.64
    2-(2-butoxyethoxy)ethanol 87.16
    sec-butyl acetate 10.93
    tert-butyl acetate 26.53
    decalin 1.28
    glycerin 364.44
    diglyme 163.62
    acrylic acid 90.7
    isopropyl myristate 6.62
    n-butyric acid 57.91
    acetyl acetate 12.76
    di(2-ethylhexyl) phthalate 11.86
    ethyl propionate 24.46
    nitromethane 263.64
    1,2-diethoxyethane 24.54
    benzonitrile 13.89
    trioctyl phosphate 9.13
    1-bromopropane 6.2
    gamma-valerolactone 308.88
    n-decanol 9.87
    triethyl phosphate 14.38
    4-methyl-2-pentanol 19.02
    propionitrile 21.8
    vinylene carbonate 75.63
    1,1,2-trichlorotrifluoroethane 144.35
    DMS 20.97
    cumene 5.09
    2-octanol 7.75
    2-hexanone 25.17
    octyl acetate 9.37
    limonene 5.18
    1,2-dimethoxyethane 323.41
    ethyl orthosilicate 12.94
    tributyl phosphate 10.71
    diacetone alcohol 94.12
    N,N-dimethylaniline 44.93
    acrylonitrile 41.33
    aniline 22.38
    1,3-propanediol 258.3
    bromobenzene 2.1
    dibromomethane 6.08
    1,1,2,2-tetrachloroethane 16.03
    2-methyl-cyclohexyl acetate 16.28
    tetrabutyl urea 25.42
    diisobutyl methanol 7.41
    2-phenylethanol 21.39
    styrene 5.46
    dioctyl adipate 15.28
    dimethyl sulfate 191.27
    ethyl butyrate 15.87
    methyl lactate 108.52
    butyl lactate 20.03
    diethyl carbonate 11.94
    propanediol butyl ether 66.23
    triethyl orthoformate 15.47
    p-tert-butyltoluene 3.76
    methyl 4-tert-butylbenzoate 37.63
    morpholine 199.34
    tert-butylamine 47.15
    n-dodecanol 6.85
    dimethoxymethane 445.82
    ethylene carbonate 53.67
    cyrene 141.58
    2-ethoxyethyl acetate 15.04
    2-ethylhexyl acetate 8.15
    1,2,4-trichlorobenzene 7.02
    4-methylpyridine 44.23
    dibutyl ether 8.7
    2,6-dimethyl-4-heptanol 7.41
    DEF 137.95
    dimethyl isosorbide 125.18
    tetrachloroethylene 9.77
    eugenol 43.34
    triacetin 25.93
    span 80 45.84
    1,4-butanediol 100.04
    1,1-dichloroethane 5.1
    2-methyl-1-pentanol 30.58
    methyl formate 368.64
    2-methyl-1-butanol 46.77
    n-decane 0.85
    butyronitrile 19.74
    3,7-dimethyl-1-octanol 12.59
    1-chlorooctane 3.0
    1-chlorotetradecane 1.34
    n-nonane 0.81
    undecane 0.61
    tert-butylcyclohexane 1.18
    cyclooctane 0.73
    cyclopentanol 69.73
    tetrahydropyran 40.31
    tert-amyl methyl ether 32.36
    2,5,8-trioxanonane 127.96
    1-hexene 6.91
    2-isopropoxyethanol 103.9
    2,2,2-trifluoroethanol 79.33
    methyl butyrate 42.55

    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