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Molecule
(Z)-3-Hexenyl Lactate
CAS: 61931-81-5 · C9H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61931-81-5
- Molecular Formula
- C9H16O3
- Molecular Mass
- 172.22 g/mol
Identifiers
CAS Registry Number
61931-81-5
SMILES
CC/C=CCCOC(=O)C(C)O
InChI Key
NNLLMULULOBXBY-PLNGDYQANA-N
InChI
InChI=1/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8,10H,3,6-7H2,1-2H3/b5-4-
Names and Synonyms
- (Z)-3-Hexenyl Lactate Synonym
- Propanoic acid, 2-hydroxy-, (3Z)-3-hexen-1-yl ester Synonym
- Propanoic acid, 2-hydroxy-, 3-hexenyl ester, (Z)- Synonym
- Propanoic acid, 2-hydroxy-, (3Z)-3-hexenyl ester Synonym
- (Z)-3-Hexenyl lactate Synonym
- cis-3-Hexenyl lactate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.22 g/mol | CAS Common Chemistry |
| 172.22400000000002 g/mol | RDKit | |
| 172.224 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC=CCC)C(O)C | CAS Common Chemistry |
| InChI | InChI=1/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8,10H,3,6-7H2,1-2H3/b5-4- | CAS Common Chemistry |
| InChI Key | InChIKey=NNLLMULULOBXBY-PLNGDYQANA-N | CAS Common Chemistry |
| Name | (Z)-3-Hexenyl lactate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.2667 | RDKit |
| Molar Refractivity | 46.68780000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 172.109944372 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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MW = 172.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O3.
