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12-Hydroxydodecanoic Acid
CAS: 505-95-3 | C12H24O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
505-95-3
Molecular Formula:
C12H24O3
Molecular Mass:
216.32 g/mol
Names and Synonyms:
12-Hydroxydodecanoic Acid
Dodecanoic acid, 12-hydroxy-
12-Hydroxydodecanoic acid
12-Hydroxylauric acid
ω-Hydroxydodecanoic acid
ω-Hydroxylauric acid
NSC 159293
NSC 664211
Identifiers:
SMILES:
O=C(O)CCCCCCCCCCCO
InChI:
InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)
Key Properties
Boiling Point
102-103 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
83-84 °C
CAS Common Chemistry
Density
0.97 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 | 216.32 g/mol | CAS Common Chemistry |
| 216.32099999999994 g/mol | RDKit | |
| 216.172544628 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.973 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 102-103 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=ZDHCZVWCTKTBRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-84 °C | CAS Common Chemistry |
| Name | 12-Hydroxydodecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 2.964300000000002 | RDKit |
| Molar Refractivity | 60.89160000000005 | RDKit |
