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Molecule
Tetrahydrolinalool
CAS: 78-69-3 · C10H22O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78-69-3
- Molecular Formula
- C10H22O
- Molecular Mass
- 158.29 g/mol
Identifiers
CAS Registry Number
78-69-3
SMILES
CCC(C)(O)CCCC(C)C
InChI Key
DLHQZZUEERVIGQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3
Names and Synonyms
- Tetrahydrolinalool Common Name
- 3-Octanol, 3,7-dimethyl- Synonym
- 3,7-Dimethyl-3-octanol Synonym
- 2,6-Dimethyl-6-octanol Synonym
- 3,7-Dimethyloctan-3-ol Synonym
- Linalool tetrahydride Synonym
- Tetrahydrolinalool Synonym
- NSC 128151 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.29 g/mol | CAS Common Chemistry |
| 158.28499999999997 g/mol | RDKit | |
| 158.285 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8341 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Canonical SMILES | OC(C)(CC)CCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DLHQZZUEERVIGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrahydrolinalool | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.973700000000002 | RDKit |
| 2.9737 | RDKit | |
| Molar Refractivity | 49.60380000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 158.167065324 g/mol | RDKit |
| Boiling Point | 88.5-89 °C @ 14 Torr | CAS Common Chemistry |
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 = 158.29 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H22O.
