5-tert-butylazepan-2-one - CAS 32741-89-2

Catalog:	BB021391
Product Name:	5-tert-butylazepan-2-one
CAS:	32741-89-2
Synonyms:	5-tert-butyl-2-azepanone; 5-tert-butylazepan-2-one

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Computed Properties

IUPAC Name:	5-tert-butylazepan-2-one
Description:	5-tert-butylazepan-2-one (CAS# 32741-89-2) is a useful research chemical.
Molecular Weight:	169.268
Molecular Formula:	C10H19NO
Canonical SMILES:	CC(C)(C)C1CCC(=O)NCC1
InChI:	InChI=1S/C10H19NO/c1-10(2,3)8-4-5-9(12)11-7-6-8/h8H,4-7H2,1-3H3,(H,11,12)
InChI Key:	UUFLMKKCFXJHER-UHFFFAOYSA-N
Boiling Point:	295.6 °C at 760 mmHg
Density:	0.925 g/cm³
MDL:	MFCD00024153
LogP:	2.27760

Publication Number	Title	Priority Date
DE-102015112592-A1	Flame-resistant polyamide as the reaction product of a lactam, a process for its preparation and its use	20150731
EP-3328916-A1	Flame-resistant polyamide as reaction product of a lactam, and method for the production and use thereof	20150731
EP-3328916-B1	Flame-resistant polyamide as reaction product of a lactam, and method for the production and use thereof	20150731
WO-2017021355-A1	Flame-resistant polyamide as reaction product of a lactam, and method for the production and use thereof	20150731
EP-3202853-A1	Tire frame and tire	20141001

PMID	Publication Date	Title	Journal
18193030	20080101	Synthesis of enantiomerically enriched (R)-5-tert-butylazepan-2-one using a hydroxyalkyl azide mediated ring-expansion reaction	Nature protocols

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	169
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	169.146664230
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	169.146664230
Rotatable Bond Count:	1
Topological Polar Surface Area:	29.1 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9