Methyl cyclohexanecarboxylate - CAS 4630-82-4

Catalog:	BB026115
Product Name:	Methyl cyclohexanecarboxylate
CAS:	4630-82-4
Synonyms:	methyl cyclohexanecarboxylate

Technical Data

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Computed Properties

IUPAC Name:	methyl cyclohexanecarboxylate
Description:	Odorant found in virgin olive oil and green olives.
Molecular Weight:	142.20
Molecular Formula:	C8H14O2
Canonical SMILES:	COC(=O)C1CCCCC1
InChI:	InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChI Key:	ZQWPRMPSCMSAJU-UHFFFAOYSA-N
Boiling Point:	183 °C
Purity:	98 %
Density:	0.995 g/cm³
Solubility:	453.8 mg/L at 25 °C (est)
Appearance:	Clear colorless liquid
MDL:	MFCD00001458
LogP:	1.73970

Publication Number	Title	Priority Date
CN-113214106-A	Method for efficiently synthesizing primary amide and N-methyl secondary amide compounds	20210622
CN-113087713-A	Benzodiazepine derivatives, and preparation method and use thereof	20210329
CN-112657681-A	Cationic collector and preparation method and application thereof	20210316
CN-112657681-B	Cationic collector and preparation method and application thereof	20210316
CN-112574200-A	Small molecule inhibitors of BTK and/or mutant C481S of BTK	20210226

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
Signal Word:	Warning

Complexity:	114
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	142.099379685
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	142.099379685
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2