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Molecule
1,2-Octanediol
CAS: 1117-86-8 · C8H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1117-86-8
- Molecular Formula
- C8H18O2
- Molecular Mass
- 146.23 g/mol
Identifiers
CAS Registry Number
1117-86-8
SMILES
CCCCCCC(O)CO
InChI Key
AEIJTFQOBWATKX-UHFFFAOYSA-N
InChI
InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3
Names and Synonyms
- 1,2-Octanediol Systematic Name
- 1,2-Octanediol Synonym
- 1,2-Dihydroxyoctane Synonym
- 1,2-Octylene glycol Synonym
- n-Octane-1,2-diol Synonym
- 7,8-Dihydroxyoctane Synonym
- (±)-Octane-1,2-diol Synonym
- Caprylyl glycol Synonym
- NSC 71546 Synonym
- LexGard O Synonym
- Dermosoft Octiol Synonym
- Sodiol ON-D Synonym
- Microcare CLG Synonym
- 1,2-Octandiol Synonym
- Hydrolite 8 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.23 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2-Octanediol | CAS Common Chemistry |
| Canonical SMILES | OCC(O)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AEIJTFQOBWATKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35-37 °C | CAS Common Chemistry |
| Name | 1,2-Octanediol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.3099999999999998 | RDKit |
| 1.31 | RDKit | |
| Molar Refractivity | 41.851600000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 146.130679816 g/mol | RDKit |
| Boiling Point | 135-136 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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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MW = 146.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18O2.
