Basic information
- Standard SMILES
O=C(O)CC(CC(=O)O)C(=O)O- InChIKey
KQTIIICEAUMSDG-UHFFFAOYSA-N- Molecular formula
- C6H8O6
- Average molar mass
- 176.12 g/mol
- Monoisotopic mass
- 176.03208798
Overview
Tricarballylic acid is a tricarboxylic acid that is glutaric acid in which one of the beta-hydrogens is substituted by a carboxy group. It is a conjugate acid of a tricarballylate.
Names & identifiers
- Preferred name
- 1,2,3-Propanetricarboxylic acid
- IUPAC
- propane-1,2,3-tricarboxylic acid
- English name
- Tricarballylic acid
- Molecular formula
- C6H8O6
- Molecular weight
- 176.12
Names & synonyms
Tricarballylic acid99-14-91,2,3-Propanetricarboxylic acidCarballylic acidbeta-Carboxyglutaric acidPropane 1,2,3-tricarboxylic acid3-carboxypentanedioic acidcarboxymethylsuccinic acidCHEBI:45969PROPANE TRICARBOXYLIC ACIDNSC-2347RA5QH2J020
Show more names
Tricarballylicacid,99%TricarbaLAKOS 223-48Tricarballylate(Hoocch2)2chcoohricarballylicacitricarallylic acid
DTXSID8059186RefChem:899162DTXCID3049095202-733-3Propane-1,2,3-tricarboxylatePropane-1,2,3-tricarboxylic acid3-carboxyglutaric acid1,2,3-Propanetricarboxylicacid
Database identifiers
- CAS
99-14-9- PubChem CID
- 14925
- DTXSID
DTXSID8059186- ChEMBL
CHEMBL1236394- ChEBI
CHEBI:45969- UNII
- RA5QH2J020
- EC Number
- 202-733-3
- Nikkaji
- J4.963H
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 192
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Organic Acids
DrugsPharmaceuticals -> Listed in ZINC15
Solubility3.32E+05 mg/L @ 18C (exp)
Melting Point166 °C
Physical Description
Solid; [Merck Index] Crystalline solid; [Alfa Aesar MSDS]
Solid
Physicochemical properties
- Melting point
- 156 · 156-161 °C(lit.)
- Boiling point
- 227.71 °C · 227.71°C (rough estimate)
- Density
- 1.3744 · 1.3744 (rough estimate)
- refractive index
- 1.586 · 1.5860 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 2 O: · H2O: 50 mg/mL, clear
- form
- Fine Crystalline Powder
- pka
- 1 · pK1 (30°): 3.49; pK2: 4.58; pK3: 5.83
- color
- Off-white to light brown
- Water Solubility
- Soluble in water (500 mg/ml at 18°C), methanol, and ether (slightly).
- Merck
- 14 · 14,9622
- BRN
- 1783567 · 1783567
- Henry's Law Constant
- 1.9 · 1.9×109 mol/(m3Pa) at 25℃, Isaacman-VanWertz et al. (2016)
- Cosmetics Ingredients Functions
- CHELATINGBUFFERING
- InChI
- 1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
- InChIKey
- KQTIIICEAUMSDG-UHFFFAOYSA-N
- SMILES
- OC(=O)CC(CC(O)=O)C(O)=O
- LogP
- -1.42 · -1.420 (est)
- CAS DataBase Reference
- 99 · 99-14-9(CAS DataBase Reference)
- FDA UNII
- 5 QH2J020 · RA5QH2J020
- EPA Substance Registry System
- 1 · 1,2,3-Propanetricarboxylic acid (99-14-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338-P280a-P304+P340-P405-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29171900 · 29171900
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 6.4% (6 of 94) of reports.
Warning
H315 (93.6%): 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 94 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1,2,3-Propanetricarboxylic acid
Commission Regulation (EC) No 451/2000
1,2,3-Propanetricarboxylic acid: 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.
Hazards SummaryAn irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (93.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29171900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338-P280a-P304+P340-P405-P501a
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
UsesProduced by rumen bacteria and is a component of fumonisin mycotoxins; [Merck Index]
General Manufacturing Information1,2,3-Propanetricarboxylic acid: ACTIVE
Applications
UsesIt is used as an alternative to DMDHEU (formaldehyde releasing cross- linking agent).
Upstream & downstream products
Downstream products
Suppliers50 total
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Additional notes
DefinitionChEBI: A tricarboxylic acid that is glutaric acid in which one of the beta-hydrogens is substituted by a carboxy group.
Related reactions
5 records
Linked notes
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