Triacetin
PubChem CID: 5541
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| Compound Synonyms | triacetin, 102-76-1, Glyceryl triacetate, Glycerol triacetate, Enzactin, Triacetine, Glycerin triacetate, Triacetylglycerol, Fungacetin, Glyped, Vanay, Triacetyl glycerine, Kesscoflex TRA, Kodaflex triacetin, Triacetina, 1,2,3-Propanetriol, triacetate, 1,2,3-Propanetriol, 1,2,3-triacetate, propane-1,2,3-triyl triacetate, Acetin, tri-, Triacetinum, 1,2,3-triacetoxypropane, 1,2,3-Propanetriol triacetate, Ujostabil, Triacetyl glycerin, Triacetyl glycerol, Estol 1581, Triacetin [INN], FEMA No. 2007, 1,2,3-Propanetriyl triacetate, 1,2,3-Triacetylglycerol, Glyceryltriacetate, FEMA Number 2007, NSC 4796, HSDB 585, Ins no.1518, Acetic, 1,2,3-propanetriyl ester, NSC-4796, EINECS 203-051-9, UNII-XHX3C3X673, Glycerine triacetate, 2,3-diacetyloxypropyl acetate, Ins-1518, BRN 1792353, CCRIS 9355, CHEBI:9661, XHX3C3X673, DTXSID3026691, AI3-00661, Triacetin (USP/INN), E1518, ENZACTIN (TN), E-1518, 1,2,3-triacetyl-glycerol, 2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl acetate, 1,2,3-triacetyl-sn-glycerol, DTXCID906691, EC 203-051-9, 4-02-00-00253 (Beilstein Handbook Reference), MFCD00008716, Glycerol triacetate (Triacetin), NCGC00091612-04, TRIACETIN (II), TRIACETIN [II], Triacetin (1,2,3-Propanetriol triacetate), TRIACETIN (MART.), TRIACETIN [MART.], E 1518, TRIACETIN (USP-RS), TRIACETIN [USP-RS], TRIACETIN (EP MONOGRAPH), TRIACETIN [EP MONOGRAPH], TRIACETIN (USP MONOGRAPH), TRIACETIN [USP MONOGRAPH], Triacetine [INN-French], Triacetinum [INN-Latin], Triacetina [INN-Spanish], Triacetyl-glycerol, CAS-102-76-1, 2-(Acetyloxy)-1-((acetyloxy)methyl)ethyl acetate, TRIACETIN (GLYCEROL TRIACETATE), Triacetin [USP:INN:BAN], Enzacetin, Euzactin, Fungacet, Motisil, Blekin, tri-acetin, Acetin-tri, Triacetin, CP, Triacetin, FCC, Triacetin, USP, 3-Triacetoxypropane, Triacetin, 99%, Triacetinum (Latin), Triacetin (Standard), Spectrum_000881, TRIACETIN [FCC], TRIACETIN [MI], TRIACETIN [FHFI], TRIACETIN [HSDB], Spectrum2_000939, Spectrum3_001368, Spectrum4_000362, Spectrum5_001376, TRIACETIN [VANDF], Triacetin, >=99.5%, SCHEMBL3870, TRIACETIN [WHO-DD], BSPBio_002896, Glycerol triacetate tributyrin, KBioGR_000823, KBioSS_001361, MLS002152946, 1,3-Propanetriol, triacetate, DivK1c_000740, Glyceryl triacetate, >=99%, SPECTRUM1500585, Triacetin, analytical standard, SPBio_000878, 1,2,3 Propanetriol triacetate, Triacetin, 99%, FCC, FG, 1,2,3-propanediol triethanoate, CHEMBL1489254, FEMA 2007, HMS502E22, HY-B0896R, KBio1_000740, KBio2_001361, KBio2_003929, KBio2_006497, KBio3_002116, MSK2032, NSC4796, NINDS_000740, HMS1921G05, HMS2092O09, HMS2232I22, Pharmakon1600-01500585, Triacetin, >=99%, natural, FG, HY-B0896, Tox21_111155, Tox21_201745, Tox21_300111, WLN: 1VO1YOV1 & 1OV1, CCG-39680, LMGL03012615, NSC757364, s4581, Triacetin, 8CI, BAN, INN, USAN, 1,2,3-Propanetriol triacetate, 9CI, AKOS009028851, Tox21_111155_1, 1ST2032, FG40791, Glyceryl triacetate, >=99.0% (GC), NSC-757364, 1,3-bis(acetyloxy)propan-2-yl acetate, IDI1_000740, NCGC00091612-01, NCGC00091612-02, NCGC00091612-03, NCGC00091612-05, NCGC00091612-06, NCGC00091612-07, NCGC00091612-09, NCGC00254207-01, NCGC00259294-01, DA-78597, LS-13668, MSK2032-1000, SMR001224538, SBI-0051540.P002, G0086, NS00010706, EN300-19216, 1ST2032-1000, D00384, E75962, Q83253, AB00052112_06, A800614, SR-05000002079, Glyceryl triacetate Solution in Acetone, 1000?g/mL, SR-05000002079-1, 2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl acetate #, BRD-K92844263-001-09-8, Glyceryl triacetate Solution in Acetone, 1000mug/mL, Z104473192, Triacetin, United States Pharmacopeia (USP) Reference Standard, Triacetin, Pharmaceutical Secondary Standard, Certified Reference Material, 203-051-9, InChI=1/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Triacylglycerols |
| Deep Smiles | CC=O)OCCOC=O)C))))COC=O)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Glycerolipids |
| Description | Triacetin is a flavouring agent, and an adjuvant. It is found in papaya (Carica papaya) and fruits. |
| Classyfire Subclass | Triradylcglycerols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 229.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, P04637, P04150, Q16236, O75496, P51449, Q9Y6L6, Q9NPD5, P63092, n.a., O75762 |
| Iupac Name | 2,3-diacetyloxypropyl acetate |
| Prediction Hob | 1.0 |
| Class | Glycerolipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT483, NPT539 |
| Xlogp | 0.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triradylcglycerols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | URAYPUMNDPQOKB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.871 |
| Rotatable Bond Count | 8.0 |
| State | Liquid |
| Logd | 0.525 |
| Synonyms | 1,2,3-Propanetriol triacetate, 1,2,3-Propanetriol triacetate, 9CI, 1,2,3-Propanetriol triacetic acid, 1,2,3-Propanetriol, 1,2,3-triacetate, 1,2,3-Propanetriol, triacetate, 1,2,3-Propanetriyl triacetate, 1,2,3-Propanetriyl triacetic acid, 1,2,3-Triacetoxypropane, 1,2,3-Triacetylglycerol, 2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl acetate, 2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl acetic acid, Acetic, 1,2,3-propanetriyl ester, Acetin, tri-, Blekin, e 1518, e-1518, E1518, Enzacetin, Enzactin, Enzactin (TN), Estol 1581, Euzactin, FEMA 2007, Fungacet, Fungacetin, Glycerin triacetate, Glycerin triacetic acid, Glycerol triacetate, Glycerol triacetate tributyrin, Glycerol triacetic acid, Glyceryl triacetate, Glyceryl triacetic acid, Glyped, Kesscoflex tra, Kodaflex triacetin, Motisil, propane-1,2,3-triyl triacetate, Tri-acetin, Triacetin, Triacetin (1,2,3-Propanetriol triacetate), Triacetin (glycerol triacetate), Triacetin (usp/inn), Triacetin [inn], Triacetin, 8CI, BAN, INN, USAN, Triacetina, Triacetine, Triacetinum, Triacetyl glycerin, Triacetyl glycerine, Triacetyl glycerol, Triacetylglycerol, Vanay, e1518, 1,2,3-Propanetriol triacetate, 9ci, Propane-1,2,3-triyl triacetate, Triacetin (1,2,3-propanetriol triacetate), Triacetin, 8ci, ban, inn, usan, Triacetyl-glycerol, triacetin |
| Substituent Name | Triacyl-sn-glycerol, Acetate salt, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Triacetin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 218.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.8223709999999997 |
| Inchi | InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3 |
| Smiles | CC(=O)OCC(COC(=O)C)OC(=O)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Triacylglycerols |
| Np Classifier Superclass | Glycerolipids |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:ISBN:9770972795006