4-(tert-Pentyl)cyclohexanone - CAS 16587-71-6
Catalog: |
BB012224 |
Product Name: |
4-(tert-Pentyl)cyclohexanone |
CAS: |
16587-71-6 |
Synonyms: |
4-(2-methylbutan-2-yl)-1-cyclohexanone; 4-(2-methylbutan-2-yl)cyclohexan-1-one |
IUPAC Name: | 4-(2-methylbutan-2-yl)cyclohexan-1-one |
Description: | 4-(tert-Pentyl)cyclohexanone (CAS# 16587-71-6 ) is a useful research chemical. |
Molecular Weight: | 168.28 |
Molecular Formula: | C11H20O |
Canonical SMILES: | CCC(C)(C)C1CCC(=O)CC1 |
InChI: | InChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3 |
InChI Key: | DCSKAMGZSIRJAQ-UHFFFAOYSA-N |
Boiling Point: | 230.7 ℃ at 760 mmHg |
Flash Point: | 86.1°C |
Density: | 0.906 g/cm3 |
Solubility: | water, 78.72 mg/L @ 25 °C (est) |
Appearance: | Liquid |
MDL: | MFCD00013798 |
LogP: | 3.18190 |
Refractive Index: | 1.469 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P264, P280, P302+P352, P321, P332+P313, and P362 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
EP-3900696-A1 | Encapsulated fragrance composition | 20200421 |
EP-3900697-A1 | Fragrance composition | 20200421 |
US-2021324298-A1 | Fragrance composition | 20200421 |
US-2021324299-A1 | Encapsulated fragrance composition | 20200421 |
DE-102020204505-A1 | Laundry / care articles comprising pheromones | 20200407 |
Complexity: | 160 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 168.151415257 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 168.151415257 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 17.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.9 |
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