Decanal - CAS 112-31-2

Technical Data

IUPAC Name:	decanal
Description:	Decanal (CAS# 112-31-2) is an aliphatic reagent used in the preparation of a new class of antibacterials resulting from erythromycin derivatives. Also used in the preparation of 2,4-disubstituted pyrrolidines from aldehydes.
Molecular Weight:	156.27
Molecular Formula:	C10H20O
Canonical SMILES:	CCCCCCCCCC=O
InChI:	InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
InChI Key:	KSMVZQYAVGTKIV-UHFFFAOYSA-N
Boiling Point:	207-209 °C
Melting Point:	7 °C
Flash Point:	85°C
Purity:	95 %
Density:	0.83 g/cm³
Appearance:	Clear to pale yellow liquid with strong citrus peel odor
Storage:	2-8 °C
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00007031
LogP:	3.32600
Refractive Index:	1.427-1.43
Stability:	Stable. Flammable. Incompatible with strong oxidizing agents.
Vapor Pressure:	0.1 [mmHg]

GHS Hazard Statement:	H315 (24.2%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P273, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
23220587	20130225	Retinoic acid biosynthesis catalyzed by retinal dehydrogenases relies on a rate-limiting conformational transition associated with substrate recognition	Chemico-biological interactions
22743183	20121101	Ecotoxicity and biodegradability of antielectrostatic dicephalic cationic surfactants	Chemosphere
22682363	20121001	Volatile organic compounds at swine facilities: a critical review	Chemosphere
22959517	20121001	Synthesis and SAR of 2',3'-bis-O-substituted N(6), 5'-bis-ureidoadenosine derivatives: implications for prodrug delivery and mechanism of action	Bioorganic & medicinal chemistry letters
22883207	20120903	A combination of modified atmosphere and antimicrobial packaging to extend the shelf-life of beefsteaks stored at chill temperature	International journal of food microbiology

Complexity:	78.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	156.151415257
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	156.151415257
Rotatable Bond Count:	8
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.8