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Molecule
Methyl (Αs)-Α-Hydroxybenzenepropanoate
CAS: 13673-95-5 · C10H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13673-95-5
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
13673-95-5
SMILES
COC(=O)[C@@H](O)Cc1ccccc1
InChI Key
NMPPJJIBQQCOOI-VIFPVBQESA-N
InChI
InChI=1S/C10H12O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-/m0/s1
Names and Synonyms
- Methyl (Αs)-Α-Hydroxybenzenepropanoate Common Name
- Benzenepropanoic acid, α-hydroxy-, methyl ester, (αS)- Synonym
- Lactic acid, 3-phenyl-, methyl ester, L- Synonym
- Benzenepropanoic acid, α-hydroxy-, methyl ester, (S)- Synonym
- Methyl (αS)-α-hydroxybenzenepropanoate Synonym
- L-β-Phenyllactic acid methyl ester Synonym
- Methyl β-phenyl-L-lactate Synonym
- Methyl L-phenyllactate Synonym
- (S)-β-Phenyllactic acid methyl ester Synonym
- Methyl (S)-α-hydroxy-β-phenylpropionate Synonym
- Methyl L-2-hydroxy-3-phenylpropionate Synonym
- Papulin Synonym
- Methyl (S)-(-)-3-phenyllactate Synonym
- Methyl 3-phenyl-L-lactate Synonym
- Methyl (S)-3-phenyllactate Synonym
- (-)-3-Phenyllactic acid methyl ester Synonym
- (αS)-α-Hydroxybenzenepropanoic acid methyl ester Synonym
- (2S)-2-Hydroxy-3-phenylpropionic acid methyl ester Synonym
- Methyl (2S)-2-hydroxy-3-phenylpropanoate Synonym
- Methyl (2S)-2-hydroxy-3-phenylpropanoate Synonym
- (S)-2-Hydroxy-3-phenylpropionic acid methyl ester Synonym
- Methyl (S)-2-hydroxy-3-phenylpropanoate Synonym
- Papuline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.203 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.129 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)C(O)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NMPPJJIBQQCOOI-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 45-47 °C | CAS Common Chemistry |
| Name | Methyl (αS)-α-hydroxybenzenepropanoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.7630000000000001 | RDKit |
| 0.763 | RDKit | |
| Molar Refractivity | 48.16880000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.078644244 g/mol | RDKit |
| Boiling Point | 110-115 °C @ 3 Torr | CAS Common Chemistry |
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 = 180.20 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
