Butanoic acid, 2-ethyl-2-methyl-, 2-methylpropyl ester
Basic information
- CAS
96723-99-8- Standard SMILES
CCC(C)(CC)C(=O)OCC(C)C- InChIKey
TVNMPNXDTXVZKV-UHFFFAOYSA-N- Molecular formula
- C11H22O2
- Average molar mass
- 186.29 g/mol
- Monoisotopic mass
- 186.16197994
Overview
See also: 2-Methylpropyl-2-ethyl-2-methylbutanoate (annotation moved to).
Names & identifiers
- Preferred name
- Butanoic acid, 2-ethyl-2-methyl-, 2-methylpropyl ester
- IUPAC
- 2-methylpropyl 2-ethyl-2-methylbutanoate
- English name
- 2-methylpropyl 2-ethyl-2-methyl-butanoate
- Molecular formula
- C11H22O2
- Molecular weight
- 186.29
Names & synonyms
Butanoic acid, 2-ethyl-2-methyl-, 2-methylpropyl esterDTXSID6073730RefChem:571375DTXCID60490122-Methylpropyl 2-ethyl-2-methylbutanoate96723-99-8EC 619-240-8SCHEMBL129990SCHEMBL11026153NS000021282-Ethyl-2-methyl-, 2-methylpropyl ester butanoic acid2-methylpropyl 2-ethyl-2-methyl-butanoate
Database identifiers
- CAS
96723-99-8- PubChem CID
- 94707
- DTXSID
DTXSID6073730- Nikkaji
- J1.584.675E
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 157
Physicochemical properties
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 2 · Butanoic acid, 2-ethyl-2-methyl-, 2-methylpropyl ester (96723-99-8)
- Symbol(GHS)
- 9 · GHS09,GHS06
- Signal word
- Danger
- Hazard statements
- 400 · H400-H412-H310-H300
- Precautionary statements
- 273 · P273-P391-P501-P264-P270-P301+P310-P321-P330-P405-P501-P262-P264-P270-P280-P302+P350-P310-P322-P361-P363-P405-P501-P273-P501
- REACH Registrations
- Inactive
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS09,GHS06
- Hazard statements
- H400-H412-H310-H300
- REACH Registrations
- Inactive
- Precautionary statements
- P273-P391-P501-P264-P270-P301+P310-P321-P330-P405-P501-P262-P264-P270-P280-P302+P350-P310-P322-P361-P363-P405-P501-P273-P501
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Related reactions
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Compound notes
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