1-Methylbutyl carbamate
Basic information
- CAS
541-95-7- Standard SMILES
CCCC(C)OC(N)=O- InChIKey
HZMVPSHLMIQQNX-UHFFFAOYSA-N- Molecular formula
- C6H13NO2
- Average molar mass
- 131.17 g/mol
- Monoisotopic mass
- 131.09462866
Overview
structure given in first source
Names & identifiers
- Preferred name
- 1-Methylbutyl carbamate
- IUPAC
- pentan-2-yl carbamate
- English name
- hedonal
- Molecular formula
- C6H13NO2
- Molecular weight
- 131.17
Names & synonyms
541-95-71-Methylbutyl carbamate1T1KN15LF8NSC-27158DTXSID501031558RefChem:145441DTXCID001516575Hedonalpentan-2-yl carbamateCARBAMIC ACID, 1-METHYLBUTYL ESTERHedonal (drug)2-Pentanol, carbamate
Show more names
NSC27158AI351975AI3 519752-Pentanol carbamate2-Pentanol, 2-carbamateHedonal【pharmaceutical】Hedonal(pharmaceutical)
Hedonal (pharmaceutical)Methylpropylcarbinol carbamateNSC 27158BRN 1751719AI3-51975UNII-1T1KN15LF8WLN: ZVOY3&13-03-00-00057 (Beilstein Handbook Reference)
Database identifiers
- CAS
541-95-7- PubChem CID
- 10948
- DTXSID
DTXSID501031558- UNII
- 1T1KN15LF8
- Nikkaji
- J13.754E
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 93.1
Physicochemical properties
- Boiling point
- 242.49 °C · 242.49°C (rough estimate)
- Density
- 1.0975 · 1.0975 (rough estimate)
- refractive index
- 1.424 · 1.4240 (estimate)
- pka
- 13.4 · 13.40±0.50(Predicted)
- FDA UNII
- 1 T1KN15LF8 · 1T1KN15LF8
Chemistry & industry
Applications
UsesHedonal is a compound with anesthetic activity. In related research in Russia, it has a certain development history in experimental and clinical applications, and is of great significance to the development of anesthesiology.
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Compound notes
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