Carbamic acid, octyl ester

HCID 16240
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Basic information

CAS
2029-64-3
Standard SMILES
CCCCCCCCOC(N)=O
InChIKey
YPNZTHVEMNUDND-UHFFFAOYSA-N
Molecular formula
C9H19NO2
Average molar mass
173.25 g/mol
Monoisotopic mass
173.14157885

Names & identifiers

Preferred name
Carbamic acid, octyl ester
IUPAC
octyl carbamate
English name
Carbamic acid octyl ester
Molecular formula
C9H19NO2
Molecular weight
173.25

Names & synonyms

Octyl carbamateCARBAMIC ACID, OCTYL ESTER2029-64-3USAF EL-102BRN 1759385DTXSID201741564-03-00-00059 (Beilstein Handbook Reference)RefChem:123417DTXCID0096647n-octyl carbamateoctylcarbamateO-octyl carbamate
Show more names
Carbamic acid octyl ester
SCHEMBL104549SCHEMBL104550CHEMBL3277154SCHEMBL10534586YPNZTHVEMNUDND-UHFFFAOYSA-N

Database identifiers

CAS
2029-64-3
PubChem CID
16240
DTXSID
DTXSID20174156
ChEMBL
CHEMBL3277154
Nikkaji
J42.809D

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
52.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
8
Heavy atoms
12

Physicochemical properties

Melting point
67 °C · 67°C
Boiling point
303.92 °C · 303.92°C (rough estimate)
Density
1.0257 · 1.0257 (rough estimate)
refractive index
1.4253 · 1.4253 (estimate)
pka
13.54 · 13.54±0.50(Predicted)
Water Solubility
86.63 mg/L · 86.63mg/L(37 ºC)

Related reactions

14 records
New reaction record

Compound notes

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