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Molecule
1,10-Decanediol
CAS: 112-47-0 · C10H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 112-47-0
- Molecular Formula
- C10H22O2
- Molecular Mass
- 174.28 g/mol
Identifiers
CAS Registry Number
112-47-0
SMILES
OCCCCCCCCCCO
InChI Key
FOTKYAAJKYLFFN-UHFFFAOYSA-N
InChI
InChI=1S/C10H22O2/c11-9-7-5-3-1-2-4-6-8-10-12/h11-12H,1-10H2
Names and Synonyms
- 1,10-Decanediol Systematic Name
- 1,10-Decanediol Synonym
- Decamethylene glycol Synonym
- 1,10-Decamethylenediol Synonym
- Decamethylenediol Synonym
- α,ω-Decanediol Synonym
- 1,10-Dihydroxydecane Synonym
- NSC 17165 Synonym
- Speziol C 10/2 Synonym
- 1,10-Decamethylene glycol Synonym
- 1,10-Decyleneglycol Synonym
- D 0014 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.28 g/mol | CAS Common Chemistry |
| 174.284 g/mol | RDKit | |
| Boiling Point | 71.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C10H22O2/c11-9-7-5-3-1-2-4-6-8-10-12/h11-12H,1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FOTKYAAJKYLFFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74 °C | CAS Common Chemistry |
| Name | 1,10-Decanediol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 2.0918000000000005 | RDKit |
| 2.0918 | RDKit | |
| Molar Refractivity | 51.10760000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 174.161979944 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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MW = 174.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H22O2.
