Hexanoic acid, 6-amino-, 2,2-bis(hydroxymethyl)butyl ester
Basic information
- CAS
68084-20-8- Standard SMILES
CCC(CO)(CO)COC(=O)CCCCCN- InChIKey
DWVOZKAOIUGQCB-UHFFFAOYSA-N- Molecular formula
- C12H25NO4
- Average molar mass
- 247.33 g/mol
- Monoisotopic mass
- 247.17835828
Names & identifiers
- Preferred name
- Hexanoic acid, 6-amino-, 2,2-bis(hydroxymethyl)butyl ester
- IUPAC
- 2,2-bis(hydroxymethyl)butyl 6-aminohexanoate
- English name
- 2,2-bis(hydroxymethyl)butyl 6-aminohexanoate
- Molecular formula
- C12H25NO4
- Molecular weight
- 247.33
Names & synonyms
2,2-Bis(hydroxymethyl)butyl 6-aminohexanoateHexanoic acid, 6-amino-, 2,2-bis(hydroxymethyl)butyl esterEINECS 268-431-9DTXSID2071073RefChem:146245DTXCID9045506268-431-968084-20-8F557GC7UE3DWVOZKAOIUGQCB-UHFFFAOYSA-NNS000364016-Aminohexanoic acid 2,2-bis(hydroxymethyl)butyl ester
Database identifiers
- CAS
68084-20-8- PubChem CID
- 106548
- DTXSID
DTXSID2071073- UNII
- F557GC7UE3
- EC Number
- 268-431-9
- Nikkaji
- J289.037B
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 92.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- EPA Substance Registry System
- 6 · Hexanoic acid, 6-amino-, 2,2-bis(hydroxymethyl)butyl ester (68084-20-8)
- TSCA
- TSCA listed
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
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHexanoic acid, 6-amino-, 2,2-bis(hydroxymethyl)butyl ester: INACTIVE
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Compound notes
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