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Molecule
Hydroxycitronellal
CAS: 107-75-5 · C10H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 107-75-5
- Molecular Formula
- C10H20O2
- Molecular Mass
- 172.27 g/mol
Identifiers
CAS Registry Number
107-75-5
SMILES
CC(CC=O)CCCC(C)(C)O
InChI Key
WPFVBOQKRVRMJB-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3
Names and Synonyms
- Hydroxycitronellal Common Name
- Octanal, 7-hydroxy-3,7-dimethyl- Synonym
- 7-Hydroxy-3,7-dimethyloctanal Synonym
- Citronellal hydrate Synonym
- Cyclalia Synonym
- Cyclosia Synonym
- 3,7-Dimethyl-7-hydroxyoctanal Synonym
- Fixol Synonym
- Laurine Synonym
- Lilyl aldehyde Synonym
- Muguet synthetic Synonym
- Muguettine principle Synonym
- Phixia Synonym
- Citronellal, hydroxy- Synonym
- Hydroxycitronellal Synonym
- 7-Hydroxycitronellal Synonym
- (±)-Hydroxycitronellal Synonym
- NSC 406740 Synonym
- Cyclosia base Synonym
- 3,7-Dimethyl-7-hydroxyoctan-1-al Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.27 g/mol | CAS Common Chemistry |
| 172.268 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9207 g/cm3 @ 18.5 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hydroxycitronellal | CAS Common Chemistry |
| Canonical SMILES | O=CCC(C)CCCC(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WPFVBOQKRVRMJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22-23 °C | CAS Common Chemistry |
| Name | Hydroxycitronellal | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.1527000000000007 | RDKit |
| 2.1527 | RDKit | |
| Molar Refractivity | 49.99380000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 172.14632988 g/mol | RDKit |
| Boiling Point | 126-127 °C @ 10 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 = 172.27 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H20O2.
