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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
Names and Synonyms:
1,7-Heptanediol
1,7-Heptanediol
1,7-Dihydroxyheptane
α,ω-Heptanediol
ω-Heptanediol
NSC 3821
Heptmethylene glycol
Identifiers:
SMILES:
OCCCCCCCO
InChI:
InChI=1S/C7H16O2/c8-6-4-2-1-3-5-7-9/h8-9H,1-7H2
Key Properties
Boiling Point
262 °C
CAS Common Chemistry
Melting Point
22.5 °C
CAS Common Chemistry
Density
0.96 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.20 g/mol | CAS Common Chemistry |
| 132.20300000000003 g/mol | RDKit | |
| 132.115029752 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9569 g/cm3 @ Temp: 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 | RDKit |
