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Monobutyl Phthalate
CAS: 131-70-4 | C12H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131-70-4
Molecular Formula:
C12H14O4
Molecular Mass:
222.24 g/mol
Names and Synonyms:
Monobutyl Phthalate
1,2-Benzenedicarboxylic acid, 1-butyl ester
Phthalic acid, monobutyl ester
1,2-Benzenedicarboxylic acid, monobutyl ester
Phthalic acid, butyl ester
Monobutyl phthalate
Butyl hydrogen phthalate
Mono-n-butyl phthalate
NSC 8479
2-Butoxycarbonylbenzoic acid
2-(Butoxycarbonyl)benzoic acid
Identifiers:
SMILES:
CCCCOC(=O)c1ccccc1C(=O)O
InChI:
InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
Key Properties
Melting Point
73-74 °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 | 222.24 g/mol | CAS Common Chemistry |
| 222.23999999999998 g/mol | RDKit | |
| 222.089208928 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Monobutyl_phthalate | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=YZBOVSFWWNVKRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73-74 °C | CAS Common Chemistry |
| Name | Monobutyl phthalate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 2.3417000000000003 | RDKit |
| Molar Refractivity | 58.59180000000003 | RDKit |
