1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-phenylmethoxypentan-3-one

2.1.2 InChI

InChI=1S/C12H16O2/c1-3-12(13)10(2)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3

2.1.3 InChI Key

DEOOBELFQJXOAE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(=O)C(C)OCC1=CC=CC=C1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. (2s)-2-(benzyloxy)pentan-3-one

2. 132489-34-0

3. (r)-2-benzyloxy-3-pentanone

4. Benzyloxy-3-pentanone

5. Schembl8827334

6. Akos014197677

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₆O₂
Molecular Weight	192.25 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	192.115029749 g/mol
Monoisotopic Mass	192.115029749 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	171
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 132489-34-0