Basic information
- CAS
79410-20-1- Standard SMILES
CC1(C(=O)[O-])CC(C)(C(=O)[O-])CC(C)(C(=O)[O-])C1- InChIKey
AZWHPGZNOIYGFB-UHFFFAOYSA-K- Molecular formula
- C12H15O6-3
- Average molar mass
- 255.24 g/mol
- Monoisotopic mass
- 255.08686319
Names & identifiers
- Preferred name
- 1,3,5-Trimethylcyclohexane-1,3,5-tricarboxylate
- IUPAC
- 1,3,5-trimethylcyclohexane-1,3,5-tricarboxylate
- English name
- KEMP'S TRIACID
- Molecular formula
- C12H18O6
- Molecular weight
- 258.27
Names & synonyms
1,3,5-trimethylcyclohexane-1,3,5-tricarboxylateDTXSID001000457KEMP'S TRIACID1,3,5-Trimethylcyclohexane-1β,3β,5β-tricarboxylic acidAluminum oxide, fused, #200+325 mesh, 99+% metals basiscis,cis-1,3,5-trime.cyclohexane-1,3,5-tricarboxylic acidCIS,CIS-1,3,5-TRIMETHYLCYCLOHEXANE-1,3,5-TRICARBOXYLIC ACIDcis,cis-1,3,5-Trimethyl-1,3,5-cyclohexanetricarboxylic acidcis,cis-1,3,5-Trimethylcyclohexane-1,3,5-tricarboxylic acid 99%1,3,5-Trimethyl-1,3,5-cyclohexanetricarboxylicacid(Kemp'striacid)rel-(1s,3s,5s)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid1,3,5-Cyclohexanetricarboxylic acid, 1,3,5-trimethyl-, (1α,3α,5α)-
Database identifiers
- CAS
79410-20-1- PubChem CID
- 4739619
- DTXSID
DTXSID001000457- Nikkaji
- J2.026.365B
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- -3
- Complexity
- 320
Physicochemical properties
- Melting point
- 241 · 241-243 °C(lit.)
- Boiling point
- 364 · 364.0±42.0 °C(Predicted)
- Density
- 1.301 · 1.301±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 4.02 · 4.02±0.50(Predicted)
- BRN
- 3557263 · 3557263
- InChI
- 1S/C12H18O6/c1-10(7(13)14)4-11(2,8(15)16)6-12(3,5-10)9(17)18/h4-6H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)/t10-,11+,12-
- InChIKey
- AZWHPGZNOIYGFB-ZSBIGDGJSA-N
- SMILES
- C[C@@]1(C[C@](C)(C[C@](C)(C1)C(O)=O)C(O)=O)C(O)=O
- CAS DataBase Reference
- 79410 · 79410-20-1
- UNSPSC Code
- 12162002 · 12162002
- NACRES
- 23 · NA.23
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- Storage Class
Safety & regulation
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesVersatile molecule for molecular recognition studies. Also used to prepare a chiral auxiliary for asymmetric radical addition, allylation, and annulation reactions.
Suppliers6 total
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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