2-Undecanone - CAS 112-12-9

Technical Data

IUPAC Name:	undecan-2-one
Description:	2-Undecanone (CAS# 112-12-9) is a compound found in the glandular trichomes of the wild tomato Lycopersicon hirsutum f. glabratum CH Mull. 2-Undecanone contributes to insect resistance in crops as well.
Molecular Weight:	170.29
Molecular Formula:	C11H22O
Canonical SMILES:	CCCCCCCCCC(=O)C
InChI:	InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
InChI Key:	KYWIYKKSMDLRDC-UHFFFAOYSA-N
Boiling Point:	231.50 °C (EPI 4.0)
Melting Point:	15 °C
Flash Point:	192 °F (89 °C) (Closed cup)
Purity:	98.0 %
Density:	0.824 g/cm³
Solubility:	Insoluble in water; soluble in alcohol.
Appearance:	Colorless to pale yellow liquid
Storage:	Store tightly sealed under inert gas in a cool, well-ventilated area.
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00009583
LogP:	3.71610
Refractive Index:	1.428 : 1.432 at 20 deg C
Stability:	Stable at room temperature. Slight discoloration was observed over an extended period of time
Vapor Pressure:	0.04 [mmHg]

GHS Hazard Statement:	H400 (99.38%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement:	P273, P391, and P501
Signal Word:	Warning

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Complexity:	108
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	170.167065321
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	170.167065321
Rotatable Bond Count:	8
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.1