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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
Names and Synonyms:
Hydroxycitronellal
Octanal, 7-hydroxy-3,7-dimethyl-
7-Hydroxy-3,7-dimethyloctanal
Citronellal hydrate
Cyclalia
Cyclosia
3,7-Dimethyl-7-hydroxyoctanal
Fixol
Laurine
Lilyl aldehyde
Muguet synthetic
Muguettine principle
Phixia
Citronellal, hydroxy-
Hydroxycitronellal
7-Hydroxycitronellal
(±)-Hydroxycitronellal
NSC 406740
Cyclosia base
3,7-Dimethyl-7-hydroxyoctan-1-al
Identifiers:
SMILES:
CC(CC=O)CCCC(C)(C)O
InChI:
InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3
Key Properties
Boiling Point
126-127 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
22-23 °C
CAS Common Chemistry
Density
0.92 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 | 172.27 g/mol | CAS Common Chemistry |
| 172.268 g/mol | RDKit | |
| 172.14632988 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9207 g/cm3 @ Temp: 18.5 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hydroxycitronellal | CAS Common Chemistry |
| Boiling Point | 126-127 °C @ Press: 10 Torr | 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 |
| Molar Refractivity | 49.99380000000003 | RDKit |
