HuagongsheHuagongshe Chemistry Print Report · For research reference only
Butyl isobutyl phthalate
butyl isobutyl phthalate · n-Butyl iso-butyl phthalate · Butyl-2-methylpropylphthalate · 1-Butyl-2-isobutyl Phthalic acid · Phthalic Acid Butyl Isobutyl Ester · Phthalic acid 1-butyl 2-isobutyl ester · Butyl isobutyl phthalate, 10 mM in DMSO · n-Butyl isobutyl phthalate in isooctane
Identifiers & Physical Properties
| CAS No. | 17851-53-5 |
|---|---|
| Molecular formula | C16H22O4 |
| Average molar mass | 278.34 g/mol |
| Monoisotopic mass | 278.15180918 g/mol |
| SMILES | CCCCOC(=O)c1ccccc1C(=O)OCC(C)C |
| InChIKey | UVIVWIFUPKGWGF-UHFFFAOYSA-N |
| PubChem CID | 28813 |
| ChEMBL | CHEMBL4071043 |
| EC No. | 241-802-2 |
| DTXSID | DTXSID80170497 |
Chemical & Physical Properties
| XLogP | 4.8 |
|---|---|
| Topological polar surface area | 52.6 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 9 |
| Heavy atoms | 20 |
| Formal charge | 0 |
| Complexity | 312 |
| Chemical classes | Phthalate |
| Polymers | Plastics & Rubber -> Phthalate Esters |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Boiling point | 315.7±10.0 °C(Predicted) |
| Density | 1.051±0.06 g/cm3(Predicted) |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | Chloroform (Slightly), Ethyl Acetate (Slightly) |
| Physical state | Oil |
| Color | Colourless |
| InChI | InChI=1S/C16H22O4/c1-4-5-10-19-15(17)13-8-6-7-9-14(13)16(18)20-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3 |
| InChIKey | UVIVWIFUPKGWGF-UHFFFAOYSA-N |
| SMILES | C1(C(OCCCC)=O)=CC=CC=C1C(OCC(C)C)=O |
| FDA UNII | ZFJ3BJ8E4K |
| GHS pictogram | GHS05,GHS07,GHS02 |
| Signal word | Danger |
| GHS hazard statements | H302+H312+H332-H314-H261 |
| GHS precautionary statements | P501-P260-P270-P231+P232-P271-P264-P280-P370+P378-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P402+P404-P405 |
Safety & Regulations
| GHS classification | DangerH335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P203, P261, P271, P273, P280, P304+P340, P318, P319, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazards summary | See PHTHALATE ESTERS. |
| Hazard Classes and Categories | STOT SE 3 (50%) |
| Signal word | Danger |
| GHS pictogram | GHS05,GHS07,GHS02 |
| GHS hazard statements | H302+H312+H332-H314-H261 |
| GHS precautionary statements | P501-P260-P270-P231+P232-P271-P264-P280-P370+P378-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P402+P404-P405 |
Applications & Uses
Uses
Butyl Isobutyl Phthalate, is a volatile constituent of the ligarine extracts of twig, leaf and root of Clerodendrum inerme, having antioxidant properties.