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Molecule
3,7-Dimethyl-1,7-Octanediol
CAS: 107-74-4 · C10H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-74-4
- Molecular Formula
- C10H22O2
- Molecular Mass
- 174.28 g/mol
Identifiers
CAS Registry Number
107-74-4
SMILES
CC(CCO)CCCC(C)(C)O
InChI Key
FPCCDPXRNNVUOM-UHFFFAOYSA-N
InChI
InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3
Names and Synonyms
- 3,7-Dimethyl-1,7-Octanediol Systematic Name
- 1,7-Octanediol, 3,7-dimethyl- Synonym
- 3,7-Dimethyl-1,7-octanediol Synonym
- Hydroxycitronellol Synonym
- Citronellol, hydroxy- Synonym
- 2,6-Dimethyl-2,8-octanediol Synonym
- 3,7-Dimethyloctan-1,7-diol Synonym
- NSC 406140 Synonym
- NSC 67886 Synonym
- Hydroxyciol 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 | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.935 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 265 °C | CAS Common Chemistry |
| Canonical SMILES | OCCC(C)CCCC(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FPCCDPXRNNVUOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,7-Dimethyl-1,7-octanediol | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.9461 | RDKit |
| Molar Refractivity | 51.015600000000035 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
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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; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H22O2.
