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Molecule
1,11-Undecanediol
CAS: 765-04-8 · C11H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 765-04-8
- Molecular Formula
- C11H24O2
- Molecular Mass
- 188.31 g/mol
Identifiers
CAS Registry Number
765-04-8
SMILES
OCCCCCCCCCCCO
InChI Key
XSMIOONHPKRREI-UHFFFAOYSA-N
InChI
InChI=1S/C11H24O2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h12-13H,1-11H2
Names and Synonyms
- 1,11-Undecanediol Synonym
- 1,11-Undecanediol Synonym
- 1,11-Hendecanediol Synonym
- NSC 4030 Synonym
- 1,11-Dihydroxyundecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.31 g/mol | CAS Common Chemistry |
| 188.31099999999998 g/mol | RDKit | |
| 188.311 g/mol | RDKit | |
| Canonical SMILES | OCCCCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C11H24O2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h12-13H,1-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XSMIOONHPKRREI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-103 °C | CAS Common Chemistry |
| Name | 1,11-Undecanediol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 2.481900000000001 | RDKit |
| 2.4819 | RDKit | |
| Molar Refractivity | 55.724600000000045 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 188.177630008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 188.31 g/mol. Edit any field — others recompute live.
