Octanal - CAS 124-13-0

Technical Data

IUPAC Name:	octanal
Description:	Octanal (CAS# 124-13-0) is an akylating, mutagenic and organ-specific carcinogen.
Molecular Weight:	128.21
Molecular Formula:	C8H16O
Canonical SMILES:	CCCCCCCC=O
InChI:	InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
InChI Key:	NUJGJRNETVAIRJ-UHFFFAOYSA-N
Boiling Point:	171.00 °C (EPI 4.0)
Melting Point:	41988°C
Flash Point:	51°C
Purity:	97.0 %
Density:	0.821 g/cm³
Solubility:	H2O=394.3mg/L @ 25 °C.
Appearance:	Colorless liquid
Storage:	Store tightly sealed under inert gas in a cool, well-ventilated area.
Decomposition:	Hazardous decomposition products formed under fire conditions: carbon oxides
MDL:	MFCD00007029
LogP:	2.54580
Refractive Index:	1.417 : 1.425 at 20 deg C
Stability:	Stable. Flammable. Incompatible with strong oxidizing agents, strong reducing agents, strong bases.
Vapor Pressure:	1.18 [mmHg]

GHS Hazard Statement:	H226 (93.16%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P264, P273, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P313, P337+P313, P362, P370+P378, P391, P403+P235, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
30002397	20180712	DNA Methylome Analysis of Saturated Aliphatic Aldehydes in Pulmonary Toxicity	Scientific reports
25014914	20140818	Transcriptome profile analysis of saturated aliphatic aldehydes reveals carbon number-specific molecules involved in pulmonary toxicity	Chemical research in toxicology
23017416	20130101	Determination of volatile compounds in New Zealand Greenshell™ mussels (Perna canaliculus) during chilled storage using solid phase microextraction gas chromatography-mass spectrometry	Food chemistry
22947199	20121009	Evidence for only oxygenative cleavage of aldehydes to alk(a/e)nes and formate by cyanobacterial aldehyde decarbonylases	Biochemistry
22840201	20121001	Removal of off-flavors from sea tangle (Laminaria japonica) extract by fermentation with Aspergillus oryzae	Bioresource technology

Complexity:	59.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	128.120115130
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	128.120115130
Rotatable Bond Count:	6
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7