trans-2-Methylcyclopentanol - CAS 25144-04-1

Catalog:	BB018760
Product Name:	trans-2-Methylcyclopentanol
CAS:	25144-04-1
Synonyms:	(1R,2R)-2-methylcyclopentan-1-ol

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Computed Properties

IUPAC Name:	(1R,2R)-2-methylcyclopentan-1-ol
Description:	trans-2-Methylcyclopentanol (CAS# 25144-04-1) is a useful research chemical.
Molecular Weight:	100.16
Molecular Formula:	C6H12O
Canonical SMILES:	CC1CCCC1O
InChI:	InChI=1S/C6H12O/c1-5-3-2-4-6(5)7/h5-7H,2-4H2,1H3/t5-,6-/m1/s1
InChI Key:	BVIJQMCYYASIFP-PHDIDXHHSA-N
Boiling Point:	150-151 ℃ / 740 mmHg (lit.)
Density:	0.92 g/mL at 25 ℃ (lit.)
Appearance:	Colorless clear liquid
MDL:	MFCD00001366
LogP:	1.16730

Publication Number	Title	Priority Date
US-2020190093-A1	Substituted xanthine derivatives	20181212
WO-2020120450-A1	Substituted xanthine derivatives	20181212
TW-202039495-A	Novel substituted xanthine derivatives	20181212
CN-113166151-A	Substituted xanthine derivatives	20181212
EP-3894410-A1	Substituted xanthine derivatives	20181212

PMID	Publication Date	Title	Journal
19146449	20090220	Stereochemistry of the C-S bond cleavage in cis-2-methylcyclopentyl phenyl sulfoxide radical cation	The Journal of organic chemistry

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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:	61.2
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	100.088815002
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	100.088815002
Rotatable Bond Count:	0
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2