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Δ-Dodecalactone
CAS: 713-95-1 | C12H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
713-95-1
Molecular Formula:
C12H22O2
Molecular Mass:
198.31 g/mol
Names and Synonyms:
Δ-Dodecalactone
2H-Pyran-2-one, 6-heptyltetrahydro-
Dodecanoic acid, 5-hydroxy-, δ-lactone
6-Heptyltetrahydro-2H-pyran-2-one
δ-Dodecalactone
5-Hydroxydodecanoic acid δ-lactone
5-Hydroxydodecanoic acid lactone
δ-Heptyl-δ-valerolactone
5-Dodecanolide
AI 3-36030
δ-Dodecanolactone
(±)-δ-Dodecalactone
(R,S)-δ-Dodecalactone
δ-Dodecane lactone
Identifiers:
SMILES:
CCCCCCCC1CCCC(=O)O1
InChI:
InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3
Key Properties
Boiling Point
126 °C @ Press: 1 Torr
CAS Common Chemistry
Density
0.95 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 | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999995 g/mol | RDKit | |
| 198.161979944 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9536 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 126 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(CCC1)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QRPLZGZHJABGRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | δ-Dodecalactone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.4426000000000023 | RDKit |
| Molar Refractivity | 57.10700000000005 | RDKit |
