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Molecule
Monobutyl Phthalate
CAS: 131-70-4 · C12H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131-70-4
- Molecular Formula
- C12H14O4
- Molecular Mass
- 222.24 g/mol
Identifiers
CAS Registry Number
131-70-4
SMILES
CCCCOC(=O)c1ccccc1C(=O)O
InChI Key
YZBOVSFWWNVKRJ-UHFFFAOYSA-N
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)
Names and Synonyms
- Monobutyl Phthalate Common Name
- 1,2-Benzenedicarboxylic acid, 1-butyl ester Synonym
- Phthalic acid, monobutyl ester Synonym
- 1,2-Benzenedicarboxylic acid, monobutyl ester Synonym
- Phthalic acid, butyl ester Synonym
- Monobutyl phthalate Synonym
- Butyl hydrogen phthalate Synonym
- Mono-n-butyl phthalate Synonym
- NSC 8479 Synonym
- 2-Butoxycarbonylbenzoic acid Synonym
- 2-(Butoxycarbonyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.24 g/mol | CAS Common Chemistry |
| 222.23999999999998 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 |
| 63.6 Ų | RDKit | |
| LogP | 2.3417000000000003 | RDKit |
| 2.3417 | RDKit | |
| Molar Refractivity | 58.59180000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 222.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 222.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O4.
