Acetyl Tributyl Citrate

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  • Identifiers

    CAS number
    77-90-7

    Molecular formula
    C20H34O8

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

  • Odor profile

    Fragrance
    Fruity 63.13%
    Winey 57.29%
    Herbal 50.49%
    Oily 40.9%
    Sweet 37.42%
    Fatty 33.09%
    Odorless 31.17%
    Apple 27.43%
    Buttery 26.68%
    Caramellic 26.11%

     

    Flavor
    Fruity 68.2%
    Bitter 50.59%
    Mild 40.34%
    Wine 38.52%
    Waxy 37.11%
    Apple 33.78%
    Fruit 32.07%
    Fatty 31.63%
    Creamy 30.68%
    Grape 29.18%

     

    Odor impact est.
    Low

    Odor threshold

    • Odor perception threshold is 50 mg/L.

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    5.17 (weak acid)

    Molecular weight
    402.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • -80 °C

    Boiling point

    • 331 °C at 732 mm Hg
    • Boiling Point: 326 °C (purity not stated)
    • 172.00 to 173.00 °C. @ 1.00 mm Hg

    Flash point

    • 164.82 ˚C est.
    • 204 °C
    • 113 °C - closed cup

    Solubility expt.

    • In water, 5 mg/L, temp not specified
    • In water, 4.49 mg/L at 20 °C
    • In water, 1.7 mg/L at 25 °C
    • Soluble in organic solvents
    • 0.005 mg/mL
    • insoluble in water; soulble in alcohol; miscible in oil

  • Synonyms

    • ACETYL TRIBUTYL CITRATE
    • 77-90-7
    • tributyl 2-acetoxypropane-1,2,3-tricarboxylate
    • Acetyltributyl citrate
    • Tributyl acetylcitrate
    • Tributyl O-acetylcitrate
    • Citroflex A
    • Blo-trol
    • Tributyl citrate acetate
    • Citroflex A 4
    • 2-Acetyltributylcitrate
    • ATBC
    • 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, tributyl ester
    • Tributyl acetyl citrate
    • Tributyl 2-acetylcitrate
    • acetyltributylcitrate
    • FEMA No. 3080
    • Acetylcitric acid, tributyl ester
    • o-Acetylcitric acid tributyl ester
    • Tributyl acetylicitrate
    • Caswell No. 005AB
    • Citric acid, tributyl ester, acetate
    • Uniplex 84
    • Acetyl butyl citrate
    • NSC 3894
    • CCRIS 3409
    • Estaflex
    • HSDB 656
    • Tributyl 2-acetoxy-1,2,3-propanetricarboxylate
    • UNII-0ZBX0N59RZ
    • Acetyl tri-n-butyl citrate
    • NSC-3894
    • Tributyl 2-(acetyloxy)-1,2,3-propanetricarboxylate
    • EINECS 201-067-0
    • 0ZBX0N59RZ
    • Acetyltributyl citrate [NF]
    • 2-Acetoxy-1,2,3-propanetricarboxylic acid tributyl ester
    • BRN 2303316
    • tributyl 2-acetyloxypropane-1,2,3-tricarboxylate
    • DTXSID2026446
    • Pfizer citroflex A-4
    • AI3-01999
    • DTXCID006446
    • FEMA 3080
    • EC 201-067-0
    • ACETYLTRIBUTYL CITRATE [II]
    • 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, 1,2,3-tributyl ester
    • ACETYLTRIBUTYL CITRATE [HSDB]
    • TRIBUTYL ACETYLCITRATE [FHFI]
    • TRIBUTYL ACETYLCITRATE [MART.]
    • ACETYLTRIBUTYL CITRATE [USP-RS]
    • Tributyl 2-(acetyloxy)-1,2,3-propanetricarboxylic acid
    • 1,2,3-Propanetricarboxylic acid, 2-acetoxy-, tributyl ester
    • 2-(Acetyloxy)-1,2,3-propanetricarboxylic acid, tributyl ester
    • CITRIC ACID, O-ACETYLTRIBUTYL ESTER
    • Citric acid, tributyl ester, acetate (8CI)
    • TRIBUTYL ACETYLCITRATE [EP MONOGRAPH]
    • Tributyl 2-acetoxy-1,2, 3-propanetricarboxylate
    • 1,2,3-tributyl 2-(acetyloxy)propane-1,2,3-tricarboxylate
    • 2-Acetoxy-1,2, 3-propanetricarboxylic acid tributyl ester
    • Tributyl 2-(acetyloxy)-1,2, 3-propanetricarboxylic acid
    • ACETYLTRIBUTYL CITRATE (II)
    • MFCD00043554
    • ATBC plasticizer
    • TRIBUTYL ACETYLCITRATE (MART.)
    • ACETYLTRIBUTYL CITRATE (USP-RS)
    • CAS-77-90-7
    • TRIBUTYL ACETYLCITRATE (EP MONOGRAPH)
    • Blotrol
    • Estaflex ATC
    • Citric acid, acetyl tributyl ester
    • C20H34O8
    • 2Acetyltributylcitrate
    • Tributyl Oacetylcitrate
    • tributyl-o-acetyl citrate
    • Acetyl tributyl citric acid
    • SCHEMBL23183
    • acetylcitric acid tributyl ester
    • Tributyl O-acetylcitrate, 98%
    • CHEMBL1904556
    • Acetyl Tributyl Citrate (ATBC)
    • NSC3894
    • CHEBI:168067
    • Tox21_112777
    • Tox21_201779
    • Tox21_303128
    • MSK001927
    • ACETYL TRIBUTYL CITRATE [INCI]
    • AKOS015895884
    • CS-W011697
    • FT61223
    • HY-W010981
    • Tributyl 2-acetylcitrate, >=98%, FG
    • NCGC00164157-01
    • NCGC00164157-02
    • NCGC00257221-01
    • NCGC00259328-01
    • BS-18149
    • DA-78604
    • NCI60_003698
    • 1ST001927
    • MSK001927-1000
    • Tributyl 2acetoxy1,2,3propanetricarboxylate
    • A0822
    • NS00010307
    • Tributyl 2-acetoxy-1,3-propanetricarboxylate
    • D70155
    • Tributyl 2(acetyloxy)1,2,3propanetricarboxylate
    • 1ST001927-1000
    • A839285
    • SR-01000883988
    • Q4673294
    • SR-01000883988-1
    • 2Acetoxy1,2,3propanetricarboxylic acid tributyl ester
    • Tributyl 2-(acetyloxy)-1,3-propanetricarboxylic acid
    • 2-Acetoxy-1,3-propanetricarboxylic acid tributyl ester
    • Acetyl tributyl citrate Solution in Hexane, 1000?g/mL
    • Acetyl tributyl citrate Solution in Hexane, 1000mug/mL
    • 2(Acetyloxy)1,2,3propanetricarboxylic acid, tributyl ester
    • 1,2,3Propanetricarboxylic acid, 2(acetyloxy), tributyl ester
    • 1,3-Propanetricarboxylic acid, 2-(acetyloxy)-, tributyl ester
    • 2-(Acetyloxy)-1,2,3-propane tricarboxylic acid, tributyl ester
    • Acetyltributyl citrate, United States Pharmacopeia (USP) Reference Standard
    • Tributyl acetylcitrate, European Pharmacopoeia (EP) Reference Standard
    • Tributyl 2-acetylcitrate, Pharmaceutical Secondary Standard; Certified Reference Material
    • 201-067-0

  • Applications

    Tributyl 2-acetylcitrate (CAS 77-90-7) is a non-phthalate plasticizer with high biocompatibility that is added to PVC, PU, cellulose acetate and synthetic rubber to improve flexibility, impact strength and low-temperature performance of medical tubing, food wrap, bottle caps, gloves, cables, coatings and printing inks; because of its low odor, neutral taste and biodegradability it is also used in pharmaceutical packaging, IV sets, injectables, cosmetics, nail polish, pressure-sensitive adhesives, as well as a flavor carrier in nutraceuticals and veterinary drugs.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 514.69
    methanol 957.77
    isopropanol 334.65
    water 8.4
    ethyl acetate 1835.49
    n-propanol 463.8
    acetone 2187.7
    n-butanol 346.13
    acetonitrile 1318.54
    DMF 8919.68
    toluene 772.15
    isobutanol 369.34
    1,4-dioxane 1199.59
    methyl acetate 2175.71
    THF 2518.09
    2-butanone 1653.34
    n-pentanol 258.02
    sec-butanol 373.07
    n-hexane 31.61
    ethylene glycol 239.17
    NMP 16813.91
    cyclohexane 48.62
    DMSO 5808.23
    n-butyl acetate 671.43
    n-octanol 103.29
    chloroform 4803.81
    n-propyl acetate 924.3
    acetic acid 3902.41
    dichloromethane 5663.18
    cyclohexanone 2978.59
    propylene glycol 345.62
    isopropyl acetate 1040.18
    DMAc 10860.81
    2-ethoxyethanol 900.5
    isopentanol 297.56
    n-heptane 12.45
    ethyl formate 1232.22
    1,2-dichloroethane 3339.69
    n-hexanol 155.53
    2-methoxyethanol 1627.42
    isobutyl acetate 474.54
    tetrachloromethane 517.58
    n-pentyl acetate 517.66
    transcutol 2158.78
    n-heptanol 97.88
    ethylbenzene 358.38
    MIBK 622.02
    2-propoxyethanol 694.81
    tert-butanol 377.63
    MTBE 447.87
    2-butoxyethanol 425.99
    propionic acid 1794.42
    o-xylene 587.92
    formic acid 2253.8
    diethyl ether 425.84
    m-xylene 448.42
    p-xylene 484.15
    chlorobenzene 1538.31
    dimethyl carbonate 2318.79
    n-octane 6.74
    formamide 3786.01
    cyclopentanone 4384.46
    2-pentanone 1227.84
    anisole 975.97
    cyclopentyl methyl ether 1410.87
    gamma-butyrolactone 8071.14
    1-methoxy-2-propanol 1192.96
    pyridine 2477.09
    3-pentanone 1359.07
    furfural 6389.93
    n-dodecane 5.79
    diethylene glycol 557.33
    diisopropyl ether 121.38
    tert-amyl alcohol 456.18
    acetylacetone 2657.21
    n-hexadecane 6.87
    acetophenone 1753.27
    methyl propionate 2499.1
    isopentyl acetate 567.31
    trichloroethylene 8846.33
    n-nonanol 105.88
    cyclohexanol 568.47
    benzyl alcohol 838.08
    2-ethylhexanol 119.0
    isooctanol 86.59
    dipropyl ether 212.88
    1,2-dichlorobenzene 1986.77
    ethyl lactate 655.53
    propylene carbonate 3984.36
    n-methylformamide 4018.47
    2-pentanol 236.42
    n-pentane 26.0
    1-propoxy-2-propanol 459.85
    1-methoxy-2-propyl acetate 1186.7
    2-(2-methoxypropoxy) propanol 670.44
    mesitylene 209.13
    ε-caprolactone 3368.46
    p-cymene 146.01
    epichlorohydrin 5690.9
    1,1,1-trichloroethane 2892.63
    2-aminoethanol 492.41
    morpholine-4-carbaldehyde 6858.08
    sulfolane 11886.31
    2,2,4-trimethylpentane 24.09
    2-methyltetrahydrofuran 1651.14
    n-hexyl acetate 594.41
    isooctane 9.18
    2-(2-butoxyethoxy)ethanol 692.97
    sec-butyl acetate 645.99
    tert-butyl acetate 920.33
    decalin 46.52
    glycerin 765.59
    diglyme 1573.9
    acrylic acid 2338.84
    isopropyl myristate 173.4
    n-butyric acid 1747.02
    acetyl acetate 1938.33
    di(2-ethylhexyl) phthalate 301.66
    ethyl propionate 1100.77
    nitromethane 9711.68
    1,2-diethoxyethane 518.77
    benzonitrile 1101.43
    trioctyl phosphate 156.28
    1-bromopropane 936.06
    gamma-valerolactone 7190.37
    n-decanol 71.86
    triethyl phosphate 488.0
    4-methyl-2-pentanol 129.24
    propionitrile 761.39
    vinylene carbonate 4229.36
    1,1,2-trichlorotrifluoroethane 5409.57
    DMS 1514.55
    cumene 230.23
    2-octanol 64.69
    2-hexanone 671.65
    octyl acetate 263.29
    limonene 230.1
    1,2-dimethoxyethane 1341.68
    ethyl orthosilicate 370.85
    tributyl phosphate 276.56
    diacetone alcohol 1046.26
    N,N-dimethylaniline 850.83
    acrylonitrile 1618.78
    aniline 1174.59
    1,3-propanediol 588.55
    bromobenzene 1599.29
    dibromomethane 2718.97
    1,1,2,2-tetrachloroethane 6194.73
    2-methyl-cyclohexyl acetate 553.28
    tetrabutyl urea 419.99
    diisobutyl methanol 68.67
    2-phenylethanol 446.72
    styrene 540.28
    dioctyl adipate 427.86
    dimethyl sulfate 5820.01
    ethyl butyrate 661.99
    methyl lactate 1697.28
    butyl lactate 503.88
    diethyl carbonate 565.95
    propanediol butyl ether 420.13
    triethyl orthoformate 439.16
    p-tert-butyltoluene 130.53
    methyl 4-tert-butylbenzoate 1087.16
    morpholine 1858.36
    tert-butylamine 199.51
    n-dodecanol 50.95
    dimethoxymethane 2471.51
    ethylene carbonate 2711.98
    cyrene 1382.58
    2-ethoxyethyl acetate 1059.07
    2-ethylhexyl acetate 462.21
    1,2,4-trichlorobenzene 2808.38
    4-methylpyridine 2966.31
    dibutyl ether 163.08
    2,6-dimethyl-4-heptanol 68.67
    DEF 2929.61
    dimethyl isosorbide 1594.3
    tetrachloroethylene 3414.65
    eugenol 732.36
    triacetin 1505.35
    span 80 485.0
    1,4-butanediol 242.52
    1,1-dichloroethane 2546.8
    2-methyl-1-pentanol 268.68
    methyl formate 3366.94
    2-methyl-1-butanol 383.45
    n-decane 10.47
    butyronitrile 542.78
    3,7-dimethyl-1-octanol 121.15
    1-chlorooctane 89.03
    1-chlorotetradecane 32.34
    n-nonane 9.09
    undecane 7.41
    tert-butylcyclohexane 31.08
    cyclooctane 15.75
    cyclopentanol 806.84
    tetrahydropyran 933.7
    tert-amyl methyl ether 520.0
    2,5,8-trioxanonane 1047.3
    1-hexene 151.51
    2-isopropoxyethanol 540.22
    2,2,2-trifluoroethanol 2320.26
    methyl butyrate 1427.24

    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