Back to Search
Molecule
1-Heptacosanol
CAS: 2004-39-9 · C27H56O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2004-39-9
- Molecular Formula
- C27H56O
- Molecular Mass
- 396.74 g/mol
Identifiers
CAS Registry Number
2004-39-9
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChI Key
ULCZGKYHRYJXAU-UHFFFAOYSA-N
InChI
InChI=1S/C27H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28/h28H,2-27H2,1H3
Names and Synonyms
- 1-Heptacosanol Systematic Name
- 1-Heptacosanol Synonym
- Heptacosanol Synonym
- n-Heptacosanol Synonym
- NSC 53829 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.74 g/mol | CAS Common Chemistry |
| 396.74400000000026 g/mol | RDKit | |
| 396.744 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Heptacosanol | CAS Common Chemistry |
| Canonical SMILES | OCCCCCCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C27H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28/h28H,2-27H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ULCZGKYHRYJXAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81-83 °C | CAS Common Chemistry |
| Name | 1-Heptacosanol | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 25 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 9.751099999999996 | RDKit |
| 9.7511 | RDKit | |
| 10.49 | chempirical lib | |
| Molar Refractivity | 128.18480000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 396.43311641199995 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
Convert
Quick conversion
MW = 396.74 g/mol. Edit any field — others recompute live.
