Structure

2-Undecanone

CAS
112-12-9
Catalog Number
ACM112129
Category
Other Products
Molecular Weight
170.29
Molecular Formula
C11H22O

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Specification

Synonyms
Methyl nonyl ketone
IUPAC Name
Undecan-2-one
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
231-232 °C(lit.)
Melting Point
11-13 °C(lit.)
Flash Point
192 °F
Density
0.825 g/mL at 25 °C(lit.)
Solubility
Insoluble in water
Appearance
Clear colorless to light yellow liquid
Storage
Store below +30 °C
Complexity
108
Defined Atom 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
Physical State
Liquid
Refractive Index
n20/D 1.43(lit.)
Rotatable Bond Count
8
Storage Conditions
Below +30 °C
Topological Polar Surface Area
17.1 Ų
XLogP3-AA
4.1

Upstream Synthesis Route 1

  • 1653-30-1
  • 112-12-9

Reference: [1]Journal of Organic Chemistry,1990,vol. 55,p. 462 - 466

Downstream Synthesis Route 1

  • 112-12-9
  • 16627-56-8
  • 1653-30-1

Reference: [1]Houben
[Chemische Berichte, 1902, vol. 35, p. 3591]

Downstream Synthesis Route 2

  • 112-12-9
  • 1653-30-1

Reference: [1]Angewandte Chemie - International Edition,1998,vol. 37,p. 2347 - 2349

* For details of the synthesis route, please refer to the original source to ensure accuracy.

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