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Butylphthalide
CAS: 6066-49-5 | C12H14O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
6066-49-5
Molecular Formula:
C12H14O2
Molecular Mass:
190.24 g/mol
Names and Synonyms:
Butylphthalide
3-Butyl-1,3-dihydro-2-benzofuran-1-one
1(3H)-Isobenzofuranone, 3-butyl-
Phthalide, 3-butyl-
3-Butyl-1(3H)-isobenzofuranone
Butylphthalide
3-n-Butylphthalide
3-Butylphthalide
(±)-3-Butylphthalide
3-Butyl-3H-2-benzofuran-1-one
L-3-N-Butylphthalide
L-NBP
Identifiers:
SMILES:
CCCCC1OC(=O)c2ccccc21
InChI:
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3
Key Properties
Boiling Point
138-139 °C @ Press: 6 Torr
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 | 190.24 g/mol | CAS Common Chemistry |
| 190.242 g/mol | RDKit | |
| 190.099379688 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Butylphthalide | CAS Common Chemistry |
| Boiling Point | 138-139 °C @ Press: 6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C=2C=CC=CC12)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HJXMNVQARNZTEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butylphthalide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.088300000000001 | RDKit |
| Molar Refractivity | 54.123500000000035 | RDKit |
