(1alpha,3alpha,5alpha)-1,3,5-Cyclohexanetricarboxylic Acid
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Basic information
- CAS
16526-68-4- Standard SMILES
O=C(O)C1CC(C(=O)O)CC(C(=O)O)C1- InChIKey
FTHDNRBKSLBLDA-UHFFFAOYSA-N- Molecular formula
- C9H12O6
- Average molar mass
- 216.19 g/mol
- Monoisotopic mass
- 216.0633881
Names & identifiers
- Preferred name
- (1alpha,3alpha,5alpha)-1,3,5-Cyclohexanetricarboxylic Acid
- IUPAC
- cyclohexane-1,3,5-tricarboxylic acid
- English name
- Cyclohexane-1α,3α,5β-tricarboxylic acid
- Molecular formula
- C9H12O6
- Molecular weight
- 216.19
Names & synonyms
(1alpha,3alpha,5alpha)-1,3,5-Cyclohexanetricarboxylic Acid1,3,5-Cyclohexanetricarboxylic acid, (1alpha,3alpha,5alpha)-RefChem:3926441,3,5-Cyclohexanetricarboxylic acid, (1.alpha.,3.alpha.,5.alpha.)-628-569-6cyclohexane-1,3,5-tricarboxylic acid16526-68-425357-95-3Cis,cis-cyclohexane-1,3,5-tricarboxylic acid1,3,5-Cyclohexanetricarboxylic acidcis,cis-1,3,5-Cyclohexanetricarboxylic acid16526-69-5
Show more names
1,3,5-Cyclohexanetricarboxylic acid, (1α,3α,5β)-
MFCD00075294trans-cyclohexane-1,3,5-tricarboxylic acid(1R,3S,5S)-CYCLOHEXANE-1,3,5-TRICARBOXYLIC ACID5-Acetyl-2-thiopheneboronicacidDTXSID90937053DTXSID901247638MFCD00134148C2063
Database identifiers
- CAS
16526-68-4、16526-69-5、25357-95-3- PubChem CID
- 349732
- DTXSID
DTXSID90937053- EC Number
- 628-569-6、680-187-9
- Nikkaji
- J1.883.708K、J82.515H、J82.516F、J88.345J
Properties
Computed structural propertiesFilling in
- XLogP
- -0.3
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 237
Physicochemical properties
- Boiling point
- 372.398 · 372.398±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.51 · 1.510±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.724 · 3.724±0.26(predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Regulatory Information1,3,5-Cyclohexanetricarboxylic acid, (1.alpha.,3.alpha.,5.alpha.)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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