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Molecule
1,7-Heptanediol
CAS: 629-30-1 · C7H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 629-30-1
- Molecular Formula
- C7H16O2
- Molecular Mass
- 132.20 g/mol
Identifiers
CAS Registry Number
629-30-1
SMILES
OCCCCCCCO
InChI Key
SXCBDZAEHILGLM-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O2/c8-6-4-2-1-3-5-7-9/h8-9H,1-7H2
Names and Synonyms
- 1,7-Heptanediol Systematic Name
- 1,7-Heptanediol Synonym
- 1,7-Dihydroxyheptane Synonym
- α,ω-Heptanediol Synonym
- ω-Heptanediol Synonym
- NSC 3821 Synonym
- Heptmethylene glycol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.20 g/mol | CAS Common Chemistry |
| 132.20300000000003 g/mol | RDKit | |
| 132.203 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9569 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 262 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C7H16O2/c8-6-4-2-1-3-5-7-9/h8-9H,1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SXCBDZAEHILGLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22.5 °C | CAS Common Chemistry |
| Name | 1,7-Heptanediol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.9215 | RDKit |
| Molar Refractivity | 37.25659999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 132.115029752 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 = 132.20 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16O2.
