Basic information
- CAS
55114-29-9- Standard SMILES
CCCCC(C)(C(=O)OCC)C(=O)OCC- InChIKey
VRSFJMZKROGYJJ-UHFFFAOYSA-N- Molecular formula
- C12H22O4
- Average molar mass
- 230.3 g/mol
- Monoisotopic mass
- 230.15180918
Names & identifiers
- Preferred name
- Diethyl butylmethylmalonate
- IUPAC
- diethyl 2-butyl-2-methylpropanedioate
- English name
- Diethyl (2-pentyl)malonate, 98
- Molecular formula
- C12H22O4
- Molecular weight
- 230.3
Names & synonyms
55114-29-9DIETHYL BUTYLMETHYLMALONATEDTXSID80203638NSC 71210Malonic acid, butylmethyl-, diethyl esterRefChem:133405DTXCID10126129VRSFJMZKROGYJJ-UHFFFAOYSA-NDiethyl 2-butyl-2-methylmalonatediethyl 2-butyl-2-methylpropanedioateDIETHYL (2-PENTYL)MALONATE, 98NCIOpen2_004721
Show more names
Butylmethylmalonic acid diethyl esterMethylbutylmalonic acid diethyl esterdiethyl 2-butyl-2-methyl-propanedioateHexane-2,2-dicarboxylic acid diethyl ester2-Butyl-2-methylmalonic acid diethyl esterPropanedioic acid, 2-butyl-2-methyl-, 1,3-diethyl ester
SCHEMBL168851SCHEMBL7508728Diethyl2-butyl-2-methylmalonateDiethyl butyl(methyl)propanedioateNSC71210Diethyl 2-butyl-2-methylmalonate #NSC-71210AKOS022190135
Database identifiers
- CAS
55114-29-9- PubChem CID
- 41326
- DTXSID
DTXSID80203638- EC Number
- 633-381-2
- Nikkaji
- J127.760J
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Boiling point
- 118 · 118-119°C 9mm
- Density
- 0 · 0,968 g/cm3
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318
- Precautionary statements
- 280 · P280-P305+P351+P338-P310
- Safety Statements
- 24 · 24/25
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
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Dam. 1 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- safety_code
- 24/25
- Hazard statements
- H318
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Suppliers1 total
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
Related reactions
1 records
Compound notes
Loading…