Basic information
- CAS
1173019-21-0- Standard SMILES
[13CH3][13CH]([13C](=O)O)[13C](=O)O- InChIKey
ZIYVHBGGAOATLY-JCDJMFQYSA-N- Molecular formula
- C4H6O4
- Average molar mass
- 122.059 g/mol
- Monoisotopic mass
- 122.04002801
Names & identifiers
- Preferred name
- Methylmalonic acid-13C4
- IUPAC
- 2-(113C)methyl(1,2,3-13C3)propanedioic acid
- English name
- Methylmalonic acid-13C4 solution
- Molecular formula
- C4H6O4
- Molecular weight
- 119.09704
Names & synonyms
Methylmalonic acid-13C41173019-21-0DTXSID90745817HY-103395S1CS-0542109(~13~C)Methyl(~13~C_3_)propanedioic acidMethylmalonic acid-13C4, 99 atom % 13C, 98% (CP)Methylmalonic acid-13C4 solutionMethylmalonic acid-13C4 solution
Database identifiers
- CAS
1173019-21-0- PubChem CID
- 71309289
- DTXSID
DTXSID90745817- EC Number
- 802-478-3
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 103
Physicochemical properties
- Flash point
- 2 ℃ · 2℃
- storage temp.
- -20 °C · -20°C
- form
- liquid
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/i1+1,2+1,3+1,4+1
- InChIKey
- ZIYVHBGGAOATLY-JCDJMFQYSA-N
- SMILES
- O[13C]([13CH]([13C](O)=O)[13CH3])=O
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H302+H332-H319
- Precautionary statements
- 210 · P210-P305+P351+P338
- Hazard Codes
- F,Xn
- Risk Statements
- 11 · 11-20/21/22-36
- Safety Statements
- 16 · 16-36/37
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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 2
- ridadr
- UN 1648 3 / PGII
- risk_code
- 11-20/21/22-36
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xn
- safety_code
- 16-36/37
- Storage Class
- 3 - Flammable liquids
- Hazard statements
- H225-H302+H332-H319
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
- Precautionary statements
- P210-P305+P351+P338
Chemistry & industry
Applications
Usespharmaceutical (small molecule)
Suppliers1 total
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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