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Molecule
(±)-Δ-Hexalactone
CAS: 823-22-3 · C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 823-22-3
- Molecular Formula
- C6H10O2
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
823-22-3
SMILES
CC1CCCC(=O)O1
InChI Key
RZTOWFMDBDPERY-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3
Names and Synonyms
- (±)-Δ-Hexalactone Synonym
- 2H-Pyran-2-one, tetrahydro-6-methyl- Synonym
- Hexanoic acid, 5-hydroxy-, lactone Synonym
- Tetrahydro-6-methyl-2H-pyran-2-one Synonym
- Hexanoic acid, 5-hydroxy-, δ-lactone Synonym
- 5-Hydroxyhexanoic acid lactone Synonym
- δ-Hexalactone Synonym
- δ-Methyl-δ-valerolactone Synonym
- δ-Caprolactone Synonym
- 6-Methylvalerolactone Synonym
- δ-Hexanolide Synonym
- (±)-5-Hexanolide Synonym
- (RS)-δ-Hexalactone Synonym
- (±)-δ-Hexalactone Synonym
- NSC 134774 Synonym
- NSC 32863 Synonym
- 6-Methyl-δ-valerolactone Synonym
- 6-Methyltetrahydropyran-2-one Synonym
- 5-Hexanolide Synonym
- 6-Methyl-2H-tetrahydropyran-2-one Synonym
- δ-Hexanolactone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999999 g/mol | RDKit | |
| 114.144 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0162 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1OC(C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RZTOWFMDBDPERY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16-18 °C | CAS Common Chemistry |
| Name | (±)-δ-Hexalactone | 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 | 1.1019999999999999 | RDKit |
| 1.102 | RDKit | |
| Molar Refractivity | 29.404999999999987 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 |
| Boiling Point | 101-102 °C @ 11 Torr | CAS Common Chemistry |
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 = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
