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Molecule
Methyl 10-Undecenoate
CAS: 111-81-9 · C12H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 111-81-9
- Molecular Formula
- C12H22O2
- Molecular Mass
- 198.31 g/mol
Identifiers
CAS Registry Number
111-81-9
SMILES
C=CCCCCCCCCC(=O)OC
InChI Key
KISVAASFGZJBCY-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3
Names and Synonyms
- Methyl 10-Undecenoate Common Name
- NSC 1273 Synonym
- 10-Undecenoic acid, methyl ester Synonym
- 10-Hendecenoic acid methyl ester Synonym
- Methyl 10-undecenoate Synonym
- Methyl undecenoate Synonym
- Undecylenic acid methyl ester Synonym
- Methyl 10-undecylenate Synonym
- Maskod MNS 01-10 Synonym
- Methyl undec-10-enylate Synonym
- Methyl undec-10-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999998 g/mol | RDKit | |
| 198.306 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8826 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 248 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCCCCCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KISVAASFGZJBCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -27.5 °C | CAS Common Chemistry |
| Name | Methyl 10-undecenoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.4662000000000015 | RDKit |
| 3.4662 | RDKit | |
| 3.69 | chempirical lib | |
| Molar Refractivity | 59.14900000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 198.161979944 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
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Quick conversion
MW = 198.31 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O2.
