Tetrahydro-pyran-3-carbaldehyde - CAS 77342-93-9

Catalog:	BB035905
Product Name:	Tetrahydro-pyran-3-carbaldehyde
CAS:	77342-93-9
Synonyms:	oxane-3-carbaldehyde

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Computed Properties

IUPAC Name:	oxane-3-carbaldehyde
Description:	Tetrahydro-pyran-3-carbaldehyde (CAS# 77342-93-9) is a key intermediate for the synthesis of a novel 5-lipoxygenase inhibitor. Also it is a reactant used to synthesize tetrahydropyran esters as attractant toward Blattella germanica and Supella longipalpa.
Molecular Weight:	114.14
Molecular Formula:	C6H10O2
Canonical SMILES:	C1CC(COC1)C=O
InChI:	InChI=1S/C6H10O2/c7-4-6-2-1-3-8-5-6/h4,6H,1-3,5H2
InChI Key:	KYHPVAHPKYNKOR-UHFFFAOYSA-N
Boiling Point:	178.539 °C at 760 mmHg
Purity:	95 %
Density:	1.097 g/cm³
Appearance:	Liquid
MDL:	MFCD03789633
LogP:	0.61190

Publication Number	Title	Priority Date
WO-2021155317-A1	Asgpr-binding compounds for the degradation of extracellular proteins	20200131
WO-2021123145-A1	Sigma-1 receptor ligands and uses thereof	20191219
DE-102019108150-A1	Certain compounds act as accelerators for imine / metal salt initiated radical polymerization of unsaturated compounds and their use as accelerators	20180411
WO-2019197190-A1	Specific compounds as accelerators for imine/metal salt-initiated radical polymerization of unsaturated compounds and the use thereof as accelerators	20180411
CN-111902476-A	Specific compounds as accelerators for imine/metal salt initiated radical polymerization of unsaturated compounds and their use as accelerators	20180411

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	80.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	114.068079557
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	114.068079557
Rotatable Bond Count:	1
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0