Valerophenone
- Iupac Name：1-phenylpentan-1-one
- CAS No.: 1009-14-9
- Molecular Weight：162.232
- Modify Date.: 2022-11-16 20:24
- Introduction: Valerophenone is an aromatic ketone. It is used as a tool in the study of various photochemical processes3. It is also an inhibitor of the enzyme carbonyl reductase1. Valerophenone is used as intermediates of liquid crystals2.
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1. Names and Identifiers
- 1.1 Name
- Valerophenone
- 1.2 Synonyms
1-Pentanone, 1-phenyl- 1-PHENYL-1-PENTANONE 1-Phenylpentan-1-one Butyl Phenyl Ketone Butyl Phenyl Ketone
Pentanophenone Butyl phenyl ketone
Pentanophenone
1-Phenyl-1-pentanone Butyl Phenyl KetonePentanophenone Butyl phenyl ketonePentanophenone1-Phenyl-1-pentanone EINECS 213-767-3 MFCD00009480 n-Butyl phenyl ketone NSC 58959 n-Valerophenone Pentanophenone Phenyl butyl ketone
- 1.3 CAS No.
- 1009-14-9
- 1.4 CID
- 66093
- 1.5 EINECS(EC#)
- 213-767-3
- 1.6 Molecular Formula
- C11H14O (isomer)
- 1.7 Inchi
- InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
- 1.8 InChkey
- XKGLSKVNOSHTAD-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CCCCC(=O)C1=CC=CC=C1
- 1.10 Isomers Smiles
- CCCCC(=O)C1=CC=CC=C1
2. Properties
- 2.1 Density
- 0.98
- 2.1 Melting point
- -9℃
- 2.1 Boiling point
- 105-107℃ (5 mmHg)
- 2.1 Refractive index
- 1.5143-1.5163
- 2.1 Flash Point
- 102℃
- 2.1 Precise Quality
- 162.10400
- 2.1 PSA
- 17.07000
- 2.1 logP
- 3.05950
- 2.1 Appearance
- colourless liquid
- 2.2 Storage
- Ambient temperatures.
- 2.3 Chemical Properties
- colourless liquid
- 2.4 Color/Form
- Clear light yellow to yellow-green
- 2.5 Physical
- Liquid
- 2.6 Water Solubility
- Insoluble
- 2.7 Stability
- Stable. Flammable. Incompatible with strong oxidizing agents, acids, bases, plastics.
- 2.8 StorageTemp
- Sealed in dry,Room Temperature
3. Use and Manufacturing
- 3.1 Definition
- ChEBI: An aromatic ketone that consists of benzene substituted by a pentanoyl group.
- 3.2 Usage
- Valerophenone is an aromatic ketone that is often used as a tool in the study of various photochemical processes. Valerophenone is also an inhibitor of the enzyme carbonyl reductase.
4. Safety and Handling
- 4.1 Hazard Codes
- Xi
- 4.1 Risk Statements
- R36/37/38
- 4.1 Safety Statements
- S24/25
- 4.1 RIDADR
- NONH for all modes of transport
- 4.1 WGK Germany
- 3
- 4.1 Safety
-
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 22-24/25-36-26
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36: Wear suitable protective clothing.
S22: Do not breathe dust.
S24/25: Avoid contact with skin and eyes.
WGK Germany of 1-Pentanone, 1-phenyl- (CAS NO.1009-14-9): 3
- 4.2 Specification
-
1-Pentanone, 1-phenyl- (CAS NO.1009-14-9), its Synonyms are 1-Phenyl-1-pentanone ; Valerophenone ; Butyl phenyl ketone . It is colourless liquid.
5. 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
7. Other Information
- 7.0 BRN
- 1907717
- 7.1 Description
- Valerophenone is an aromatic ketone. It is used as a tool in the study of various photochemical processes3. It is also an inhibitor of the enzyme carbonyl reductase1. Valerophenone is used as intermediates of liquid crystals2.
- 7.2 Sources
-
- https://en.wikipedia.org/wiki/Valerophenone
- https://www.alfa.com/en/catalog/A10525/
- https://pubs.acs.org/doi/abs/10.1021/jp981130l
- 7.3 Chemical Properties
- colourless liquid
- 7.4 Uses
- Valerophenone is an aromatic ketone that is often used as a tool in the study of various photochemical processes. Valerophenone is also an inhibitor of the enzyme carbonyl reductase.
- 7.5 Uses
- Intermediates of Liquid Crystals
- 7.6 Definition
- ChEBI: An aromatic ketone that consists of benzene substituted by a pentanoyl group.
- 7.7 Synthesis Reference(s)
- The Journal of Organic Chemistry, 42, p. 1194, 1977 DOI: 10.1021/jo00427a020
Tetrahedron Letters, 30, p. 1773, 1989 DOI: 10.1016/S0040-4039(00)99576-5
- 7.8 Properties and Applications
- 1-Phenyl-1-pentanone, also known as butyl phenyl ketone or pentanophenone, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-Phenyl-1-pentanone is a balsam and valerian tasting compound. 1-Phenyl-1-pentanone has been detected, but not quantified in, a few different foods, such as celery stalks (Apium graveolens var. dulce), green vegetables, and wild celeries (Apium graveolens). This could make 1-phenyl-1-pentanone a potential biomarker for the consumption of these foods.
- 7.9 Usage
- Valerophenone is used as intermediates of liquid crystals.
- 7.10 Chemical Properties
- Valerophenone is a colorless to Light yellow to Light orange clear liquid that is soluble in organic solvents.
- 7.11 Uses
- Valerophenone is an aromatic ketone that is often used as a tool in the study of various photochemical processes. It is used as intermediates of liquid crystals. It is also an inhibitor of the enzyme carbonyl reductase.
- 7.12 Definition
- ChEBI: Valerophenone is an aromatic ketone that consists of benzene substituted by a pentanoyl group. It has a role as a volatile oil component and a plant metabolite.
- 7.13 Application
- Valerophenone is a prochiral ketone which can undergo Norrish Type II reaction and hence can be used as a UV actinometer in photochemical experiments.
- 7.14 Synthesis
- Valerophenone is prepared from benzene and valeryl chloride by friedel-crafts reaction or from methyl benzoate by the Grignard reaction.
8. Computational chemical data
- Molecular Weight: 162.232g/mol
- Molecular Formula: C11H14O
- Compound Is Canonicalized: True
- XLogP3-AA: 3
- Exact Mass: 162.104465066
- Monoisotopic Mass: 162.104465066
- Complexity: 134
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 17.1
- Heavy Atom Count: 12
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAAyAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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