trans-3-Nonen-2-one - CAS 18402-83-0

Catalog:	BB014113
Product Name:	trans-3-Nonen-2-one
CAS:	18402-83-0
Synonyms:	(E)-non-3-en-2-one

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Computed Properties

IUPAC Name:	(E)-non-3-en-2-one
Description:	trans-3-Nonen-2-one (CAS# 18402-83-0) is a useful reagent in the synthesis of olivetolic acid (O533005).
Molecular Weight:	140.22
Molecular Formula:	C9H16O
Canonical SMILES:	CCCCCC=CC(=O)C
InChI:	InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h7-8H,3-6H2,1-2H3/b8-7+
InChI Key:	HDKLIZDXVUCLHQ-BQYQJAHWSA-N
Boiling Point:	201.9 °C at 760 mmHg
Density:	0.848 g/mL at 25 °C (lit.)
Solubility:	insoluble in water; soluble in fats
Appearance:	Colorless to yellow liquid
MDL:	MFCD00010241
LogP:	2.71190

Publication Number	Title	Priority Date
WO-2021183896-A1	Methods of modulating gastrointestinal microbial metabolic pathways and metabolites	20200313
WO-2020187626-A1	Specifically substituted 3-phenyl-5-spirocyclopentyl-3-pyrrolin-2-ones and their use as herbicides	20190315
WO-2020097443-A1	Methods of modulating gastrointestinal metabolites	20181108
EP-3876747-A1	Methods of modulating gastrointestinal metabolites	20181108
US-2020108381-A1	Compositions And Methods For Visible-Light-Controlled Ruthenium-Catalyzed Olefin Metathesis	20181009

PMID	Publication Date	Title	Journal
25619643	20150605	Human prostaglandin reductase 1 (PGR1): Substrate specificity, inhibitor analysis and site-directed mutagenesis	Chemico-biological interactions
20669204	20100903	The enzymatic asymmetric conjugate umpolung reaction	Angewandte Chemie (International ed. in English)
17245784	20070101	Copper-catalyzed enantioselective intramolecular conjugate addition/trapping reactions: synthesis of cyclic compounds with multichiral centers	Chemistry (Weinheim an der Bergstrasse, Germany)
14966122	20040423	The catalytic and kinetic mechanisms of NADPH-dependent alkenal/one oxidoreductase	The Journal of biological chemistry

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GHS Hazard Statement:	H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P280, P305+P351+P338, and P337+P313
Signal Word:	Warning

Complexity:	114
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	140.120115130
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	140.120115130
Rotatable Bond Count:	5
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8