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12-Hydroxystearic Acid
CAS: 106-14-9 | C18H36O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-14-9
Molecular Formula:
C18H36O3
Molecular Mass:
300.48 g/mol
Names and Synonyms:
12-Hydroxystearic Acid
Octadecanoic acid, 12-hydroxy-
Stearic acid, λ-hydroxy-
12-Hydroxyoctadecanoic acid
Hydrofol Acid 200
12-Hydroxystearic acid
Harwax A
Cerit Fac 3
Barolub FTO
Ceroxin GL
Loxiol G 21
KOW
G 21
12-HSA
DL-12-Hydroxystearic acid
DL-12-Hydroxyoctadecanoic acid
Solsperse 2000
Hoctol A
HSIM 160
Hydroxystearin R
NSC 2385
ADK Stab LS 12
Pelemol HSA
H 0308
Solid X
12HAS-I
HSA
12-Hydroacid
12-Hydroacid HP
Identifiers:
SMILES:
CCCCCCC(O)CCCCCCCCCCC(=O)O
InChI:
InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)
Key Properties
Melting Point
82 °C
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 | 300.48 g/mol | CAS Common Chemistry |
| 300.4829999999999 g/mol | RDKit | |
| 300.26644501199996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCCC(O)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=ULQISTXYYBZJSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | 12-Hydroxystearic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 5.303300000000005 | RDKit |
| Molar Refractivity | 88.57160000000007 | RDKit |
