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Mono(2-Ethylhexyl) Phthalate
CAS: 4376-20-9 | C16H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4376-20-9
Molecular Formula:
C16H22O4
Molecular Mass:
278.35 g/mol
Names and Synonyms:
Mono(2-Ethylhexyl) Phthalate
1,2-Benzenedicarboxylic acid, 1-(2-ethylhexyl) ester
Phthalic acid, mono(2-ethylhexyl) ester
1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester
Phthalic acid, 2-ethylhexyl ester
Mono(2-ethylhexyl) phthalate
2-Ethylhexyl hydrogen phthalate
BAR 1
Mono(ethylhexyl) phthalate
2-((2-(Ethyl)hexyloxy)carbonyl)benzoic acid
1,2-Benzenedicarboxylic acid, 1-(2-ethylheptyl) ester
Identifiers:
SMILES:
CCCCC(CC)COC(=O)c1ccccc1C(=O)O
InChI:
InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)
Key Properties
Melting Point
25-27 °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 | 278.35 g/mol | CAS Common Chemistry |
| 278.348 g/mol | RDKit | |
| 278.151809184 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)OCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=DJDSLBVSSOQSLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25-27 °C | CAS Common Chemistry |
| Name | Mono(2-ethylhexyl) phthalate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 3.7580000000000027 | RDKit |
| Molar Refractivity | 76.98980000000005 | RDKit |
