2,2,4-Trimethyl-1,3-pentanediol diisobutyrate - CAS 6846-50-0
Catalog: |
BB033554 |
Product Name: |
2,2,4-Trimethyl-1,3-pentanediol diisobutyrate |
CAS: |
6846-50-0 |
Synonyms: |
[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate |
IUPAC Name: | [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate |
Description: | 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate (CAS# 6846-50-0 ) is a useful research chemical. |
Molecular Weight: | 286.41 |
Molecular Formula: | C16H30O4 |
Canonical SMILES: | CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C |
InChI: | InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3 |
InChI Key: | OMVSWZDEEGIJJI-UHFFFAOYSA-N |
Boiling Point: | 280 °C |
Melting Point: | -70 °C |
Flash Point: | 128°C |
Purity: | 95 % |
Density: | 0.941 g/cm3 |
Solubility: | water, 0.9422 mg/L @ 25 °C (est) |
Appearance: | Clear colorless liquid |
Decomposition: | When heated to decomposition it emits acrid smoke and irritating fumes |
MDL: | MFCD00059267 |
LogP: | 3.43560 |
Refractive Index: | 1.434 |
Vapor Pressure: | 8.5X10-3 mm Hg at 25 °C (est) |
GHS Hazard Statement: | H319 (13.92%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H361 (67.85%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]; H373 (27.85%): Causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]; H412 (79.24%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] |
Precautionary Statement: | P203, P260, P264+P265, P273, P280, P305+P351+P338, P318, P319, P337+P317, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
27633901 | 20161201 | Screening of endocrine activity of compounds migrating from plastic baby bottles using a multi-receptor panel of in vitro bioassays | Toxicology in vitro : an international journal published in association with BIBRA |
22364569 | 20120224 | Analysis of volatile organic compounds released from human lung cancer cells and from the urine of tumor-bearing mice | Cancer cell international |
22802943 | 20120101 | Volatile organic compounds enhance allergic airway inflammation in an experimental mouse model | PloS one |
21714626 | 20110101 | Analysis of phthalic acid diesters, monoester, and other plasticizers in polyvinyl chloride household products in Japan | Journal of environmental science and health. Part A, Toxic/hazardous substances & environmental engineering |
20033327 | 20100501 | Non-target screening analysis of river water as compound-related base for monitoring measures | Environmental science and pollution research international |
Complexity: | 329 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 286.21440943 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 286.21440943 |
Rotatable Bond Count: | 9 |
Topological Polar Surface Area: | 52.6 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.7 |
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