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1-Hydroxy-4-methyl-1-phenylpentan-3-one structure
1-Hydroxy-4-methyl-1-phenylpentan-3-one structure

1-Hydroxy-4-methyl-1-phenylpentan-3-one

Iupac Name:5-pentyloxolan-2-one
CAS No.:104-61-0
Molecular Weight:156.22214
1. Names and Identifiers
1.1 Name
1-Hydroxy-4-methyl-1-phenylpentan-3-one
1.2 Synonyms

1-Hydroxy-1-phenyl-4-methyl-3-pentanone 1-hydroxy-4-methyl-1-phenyl-3-pentanone 3-Pentanone, 1-hydroxy-4-methyl-1-phenyl- CTK1E7547 DTXSID60524373

1.3 CAS No.
104-61-0
1.4 CID
7710
1.5 Molecular Formula
C14H14O3 (isomer)
1.6 Inchi
InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3
1.7 InChkey
OALYTRUKMRCXNH-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCCCC1CCC(=O)O1
1.9 Isomers Smiles
CCCCCC1CCC(=O)O1
2. Properties
3.1 Refractive index
1.446-1450
3.1 Vapour pressure
0.00858mmHg at 25°C
3.1 Precise Quality
156.11500
3.1 PSA
26.30000
3.1 logP
2.27230
3. Safety and Handling
4.1 Risk Statements
S24/25-S22
4.1 Safety Statements
S22;S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
1
4.1 RTECS
LU3675000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:156.22214g/mol
  • Molecular Formula:C14H14O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:156.115029749
  • Monoisotopic Mass:156.115029749
  • Complexity:132
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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