Basic information
- CAS
1173023-78-3- Standard SMILES
COC([13CH3])([13CH3])[13CH3]- InChIKey
BZLVMXJERCGZMT-VMIGTVKRSA-N- Molecular formula
- C5H12O
- Average molar mass
- 91.13 g/mol
- Monoisotopic mass
- 91.09887951
Names & identifiers
- Preferred name
- 2-Methoxy-2-(~13~C)methyl(1,3-~13~C_2_)propane
- IUPAC
- 2-methoxy-2-(113C)methyl(1,3-13C2)propane
- English name
- tert-Butyl-13C3 methyl ether
- Molecular formula
- C5H12O
- Molecular weight
- 91.17518
Names & synonyms
1173023-78-3DTXSID407458222-Methoxy-2-(~13~C)methyl(1,3-~13~C_2_)propaneRefChem:262451DTXCID80696566MTBE-13C3Methyl tert-butyl ether-13C3tert-Butyl-13C3 methyl ether, 99 atom % 13Ctert-Butyl-13C3 methyl ethertert-Butyl-13C3 methyl ether
Database identifiers
- CAS
1173023-78-3- PubChem CID
- 71309294
- DTXSID
DTXSID40745822- EC Number
- 694-252-4
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 33.7
Physicochemical properties
- Boiling point
- 55 · 55-56°C
- Density
- 0.765 g/mL · 0.765 g/mL at 25 °C
- InChI
- 1S/C5H12O/c1-5(2,3)6-4/h1-4H3/i1+1,2+1,3+1
- InChIKey
- BZLVMXJERCGZMT-VMIGTVKRSA-N
- SMILES
- COC([13CH3])([13CH3])[13CH3]
- UNSPSC Code
- 12352112 · 12352112
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
- Hazard Codes
- F,Xi
- Risk Statements
- 11 · 11-38
- Safety Statements
- 9 · 9-16-24
- WGK Germany
- 1 · WGK 1
- Storage Class
- 3 · 3 - Flammable liquids
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
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P403+P235, 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. 2 (100%)
Safety data
- wgk
- WGK 1
- risk_code
- 11-38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xi
- safety_code
- 9-16-24
- Storage Class
- 3 - Flammable liquids
- Hazard statements
- H225-H315
- Hazard Classifications
- Flam. Liq. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
Chemistry & industry
Applications
Uses- High-resolution NMR spectroscopy- Metabolomic profiling and pathway analysis- Stable Isotope probing in Environmental microbiology- Environmental monitoring applications
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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