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Molecule
C 0702
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
Identifiers
CAS Registry Number
502-44-3
SMILES
O=C1CCCCCO1
InChI Key
PAPBSGBWRJIAAV-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2
Names and Synonyms
- C 0702 Synonym
- Caprolactone Synonym
- 2-Oxepanone Synonym
- Hexanoic acid, 6-hydroxy-, lactone Synonym
- Caprolactone Synonym
- ε-Caprolactone Synonym
- Epsilon-caprolactone Synonym
- Hexanoic acid, 6-hydroxy-, ε-lactone Synonym
- Hexamethylene oxide, 2-oxo- Synonym
- 6-Hexanolactone Synonym
- 6-Hydroxyhexanoic acid lactone Synonym
- 1,6-Hexanolide Synonym
- Placcel M Synonym
- Caprolactone A Synonym
- 2-Oxooxopane Synonym
- 6-Hexanolide Synonym
- ε-Hexanolactone Synonym
- Tone Monomer EC Synonym
- Tone ECEQ Synonym
- Nyrim 1 Additive 6 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.144 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.029 g/cm3 @ 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 |
| 1.1036 | RDKit | |
| Molar Refractivity | 29.426999999999985 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 114.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 114.14 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
