Propan-2-yl 7-aminoheptanoate
Basic information
- CAS
7790-12-7- Standard SMILES
CC(C)OC(=O)CCCCCCN- InChIKey
KJADKQLSEANQSZ-UHFFFAOYSA-N- Molecular formula
- C10H21NO2
- Average molar mass
- 187.28 g/mol
- Monoisotopic mass
- 187.15722891
Names & identifiers
- Preferred name
- Propan-2-yl 7-aminoheptanoate
- IUPAC
- propan-2-yl 7-aminoheptanoate
- English name
- propan-2-yl 7-aminoheptanoate
- Molecular formula
- C10H21NO2
- Molecular weight
- 187.28
Names & synonyms
propan-2-yl 7-aminoheptanoateT3S8PBT8B8HEPTANOIC ACID, 7-AMINO-, ISOPROPYL ESTERDTXSID70228532ISOPROPYL 7-AMINOHEPTANOATE1-METHYLETHYL 7-AMINOHEPTANOATE4-04-00-02792 (Beilstein Handbook Reference)HEPTANOIC ACID, 7-AMINO-, 1-METHYLETHYL ESTERRefChem:202734DTXCID201510237790-12-77-Aminoheptanoic acid, isopropyl ester
Show more names
7-Aminoheptanoic acid 1-methylethyl esterHeptanoic acid,7-amino-, 1-methylethyl ester
BRN 1765284UNII-T3S8PBT8B8
Database identifiers
- CAS
7790-12-7- PubChem CID
- 24629
- DTXSID
DTXSID70228532- UNII
- T3S8PBT8B8
- Nikkaji
- J36.957H
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 135
Physicochemical properties
- Boiling point
- 322.04 °C · 322.04°C (rough estimate)
- Density
- 1.0066 · 1.0066 (rough estimate)
- refractive index
- 1.4621 · 1.4621 (estimate)
- pka
- 10.61 · 10.61±0.10(Predicted)
- FDA UNII
- 3 S8PBT8B8 · T3S8PBT8B8
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Compound notes
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