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(-)-3-Amino-3-Phenylpropanol
CAS: 82769-76-4 | C9H13NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
82769-76-4
Molecular Formula:
C9H13NO
Molecular Mass:
151.21 g/mol
Names and Synonyms:
(-)-3-Amino-3-Phenylpropanol
Benzenepropanol, γ-amino-, (γS)-
Benzenepropanol, γ-amino-, (S)-
(γS)-γ-Aminobenzenepropanol
(S)-3-Amino-3-phenyl-1-propanol
(3S)-3-Amino-3-phenyl-1-propanol
(S)-3-Amino-3-phenylpropanol
(-)-3-Amino-3-phenylpropanol
(3S)-3-Amino-3-phenylpropan-1-ol
Identifiers:
SMILES:
N[C@@H](CCO)c1ccccc1
InChI:
InChI=1S/C9H13NO/c10-9(6-7-11)8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1
Key Properties
Boiling Point
90-100 °C @ Press: 0.13 Torr
CAS Common Chemistry
Melting Point
68-69 °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 | 151.21 g/mol | CAS Common Chemistry |
| 151.20899999999997 g/mol | RDKit | |
| 151.099714036 g/mol | RDKit | |
| Boiling Point | 90-100 °C @ Press: 0.13 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCC(N)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO/c10-9(6-7-11)8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SEQXIQNPMQTBGN-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 68-69 °C | CAS Common Chemistry |
| Name | (-)-3-Amino-3-phenylpropanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 1.0688 | RDKit |
| Molar Refractivity | 45.07320000000003 | RDKit |
