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Caprolactone
CAS: 502-44-3 | C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
502-44-3
Molecular Formula:
C6H10O2
Molecular Mass:
114.14 g/mol
Names and Synonyms:
Caprolactone
2-Oxepanone
Hexanoic acid, 6-hydroxy-, lactone
Caprolactone
ε-Caprolactone
Epsilon-caprolactone
Hexanoic acid, 6-hydroxy-, ε-lactone
Hexamethylene oxide, 2-oxo-
6-Hexanolactone
6-Hydroxyhexanoic acid lactone
1,6-Hexanolide
Placcel M
Caprolactone A
2-Oxooxopane
6-Hexanolide
ε-Hexanolactone
Tone Monomer EC
Tone ECEQ
Nyrim 1 Additive 6
C 0702
Identifiers:
SMILES:
O=C1CCCCCO1
InChI:
InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2
Key Properties
Boiling Point
215 °C
CAS Common Chemistry
Melting Point
-18 °C
CAS Common Chemistry
Density
1.03 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.144 g/mol | RDKit | |
| 114.06807956 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.029 g/cm3 @ Temp: 26 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Caprolactone | CAS Common Chemistry |
| Boiling Point | 215 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PAPBSGBWRJIAAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -18 °C | CAS Common Chemistry |
| Name | ε-Caprolactone | CAS Common Chemistry |
| Caprolactone | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.1036000000000001 | RDKit |
| Molar Refractivity | 29.426999999999985 | RDKit |
