Basic information
- CAS
79562-15-5- Standard SMILES
[2H][13C]([2H])([2H])C(=O)O- InChIKey
QTBSBXVTEAMEQO-KQORAOOSSA-N- Molecular formula
- C2H4O2
- Average molar mass
- 64.063 g/mol
- Monoisotopic mass
- 64.04331444
Names & identifiers
- Preferred name
- Acetic acid-2-13C,2,2,2-d3
- IUPAC
- 2,2,2-trideuterioacetic acid
- English name
- ACETIC ACID-2-13C,2,2,2-D3
- Molecular formula
- C2HD3O2
- Molecular weight
- 64.08
Names & synonyms
79562-15-5Acetic acid-2-13C,2,2,2-d3DTXSID30481080RefChem:316766DTXCID00431890Acetic Acid-2-13C-2,2,2-d3Aci-Jel-2-13C,d3Ethylic Acid-2-13C,d3Vinegar Acid-2-13C,d3Ethanoic Acid-2-13C,d3Glacial Acetic-2-13C,d3 AcidEthanoic Acid-2-13C,d3 Monomer
Show more names
acetic-2-13C-2-D3 acidAcetic-2-13C-2-d3 acid-1H(d)
Methanecarboxylic Acid-2-13C,d3E 260-2-13C,d3NSC 111201-2-13C,d3NSC 112209-2-13C,d3NSC 115870-2-13C,d3NSC 127175-2-13C,d3NSC 132953-2-13C,d3NSC 406306-2-13C,d3
Database identifiers
- CAS
79562-15-5- PubChem CID
- 12220511
- DTXSID
DTXSID30481080- EC Number
- 663-828-7
- Nikkaji
- J3.791.958F
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 4
- Formal charge
- 0
- Complexity
- 31
Physicochemical properties
- Melting point
- 16.2 °C · 16.2 °C(lit.)
- Boiling point
- 117 · 117-118 °C(lit.)
- Density
- 1.118 g/mL · 1.118 g/mL at 25 °C
- vapor density
- 2.07 · 2.07 (vs air)
- vapor pressure
- 11.4 mm · 11.4 mm Hg ( 20 °C)
- refractive index
- 20 · n20/D 1.37(lit.)
- Flash point
- 104 °F · 104 °F
- storage temp.
- Refrigerator
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- Oil
- color
- Colourless
- explosive limit
- 16 % · 16%
- InChI
- 1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1+1D3
- InChIKey
- QTBSBXVTEAMEQO-KQORAOOSSA-N
- SMILES
- [2H][13C]([2H])([2H])C(O)=O
- UNSPSC Code
- 12352106 · 12352106
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
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 2789 8/PG 2
- risk_code
- 10-35
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05
- hazard_code
- C
- safety_code
- 16-26-36/37/39-45-23
- Storage Class
- 3 - Flammable liquids
- Hazard statements
- H226-H314
- Hazard Classifications
- Eye Dam. 1Flam. Liq. 3Skin Corr. 1A
- Autoignition Temperature
- 800 °F
- Precautionary statements
- P210-P233-P240-P280-P303+P361+P353-P305+P351+P338
Chemistry & industry
Applications
UsesAcetic Acid-2-13C-2,2,2-d3 is used in a biosynthetic study such as the biosynthesis of Asperlactone.
Upstream & downstream products
Upstream raw materials
Suppliers7 total
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
凯试(上海)科技有限公司021-50135380 · [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]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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