Basic information
- CAS
1009-14-9- Standard SMILES
CCCCC(=O)c1ccccc1- InChIKey
XKGLSKVNOSHTAD-UHFFFAOYSA-N- Molecular formula
- C11H14O
- Average molar mass
- 162.23 g/mol
- Monoisotopic mass
- 162.10446507
Names & identifiers
- Preferred name
- Valerophenone
- IUPAC
- 1-phenylpentan-1-one
- English name
- Valerophenone
- Molecular formula
- C11H14O
- Molecular weight
- 162.23
Names & synonyms
Valerophenone1-phenylpentan-1-one1009-14-9Butyl phenyl ketone1-Pentanone, 1-phenyl-PentanophenoneF27Q043NT1NSC-58959DTXSID0061406CHEBI:36812RefChem:193558DTXCID1032563
Show more names
Methylpropiophenonearomatic ketonen-ValerophenoneValerophenone 99%NSC 58959Valerophenone 99%erophenone
213-767-31-Phenyl-1-pentanoneMFCD000094801-phenyl-pentan-1-onePentanoylbenzeneSB-270466; n-butyl phenyl ketonen-Butyl phenyl ketoneUNII-F27Q043NT1
Database identifiers
- CAS
1009-14-9- PubChem CID
- 66093
- DTXSID
DTXSID0061406- ChEMBL
CHEMBL372105- ChEBI
CHEBI:36812- UNII
- F27Q043NT1
- EC Number
- 213-767-3
- Nikkaji
- J30.878A
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 134
Experimental & physicochemical properties
Boiling Point245.00 °C. @ 760.00 mm Hg
Melting Point-9.4 °C
Physical DescriptionLiquid
Kovats Retention Index
1327
1359.5；1355.6；1365.7；1366.2；1372.6；1373.2；1378.7；1372；1374；1374；1374；1374；1375；1375；1375；1376；1376；1378；1380；1364
Physicochemical properties
- Melting point
- -9 °C · -9 °C
- Boiling point
- 244 · 244-245 °C (lit.)
- Density
- 0.975 g/mL · 0.975 g/mL at 20 °C (lit.)
- refractive index
- 20 · n20/D 1.5143(lit.)
- Flash point
- 217 °F · 217 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly)
- form
- Liquid
- color
- Clear light yellow to yellow-green
- Specific Gravity
- 0.98 · 0.98
- Odor
- 100 % · at 100.00 %. balsam valerian
- Odor Type
- balsamic
- Water Solubility
- Insoluble in water.
- BRN
- 1907717 · 1907717
- Stability
- Stable. Flammable. Incompatible with strong oxidizing agents, acids, bases, plastics.
- InChI
- 1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
- InChIKey
- XKGLSKVNOSHTAD-UHFFFAOYSA-N
- SMILES
- CCCCC(=O)c1ccccc1
- LogP
- 2.79 · 2.79
- CAS DataBase Reference
- 1009 · 1009-14-9(CAS DataBase Reference)
- FDA UNII
- 27 Q043NT1 · F27Q043NT1
- NIST Chemistry Reference
- 1 · 1-Pentanone, 1-phenyl-(1009-14-9)
- EPA Substance Registry System
- 1 · 1-Pentanone, 1-phenyl- (1009-14-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25-36-26
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29143990 · 29143990
- Storage Class
- 10 · 10 - Combustible liquids
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 80% (4 of 5) of all reports.
Warning
H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (20%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 4 of 5 reports by companies.；There is 1 notification provided by 1 of 5 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Status: Active Update: 20-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/32687
1-Pentanone, 1-phenyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (20%)；Eye Irrit. 2A (20%)；STOT SE 3 (20%)
Regulatory information
Regulatory Information
Status: Active Update: 20-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/32687
1-Pentanone, 1-phenyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29143990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25-36-26
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
General Manufacturing Information1-Pentanone, 1-phenyl-: ACTIVE
Applications
UsesValerophenone 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.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Hebei Qige Biological Technology Co. Ltd+86 +8618733132031
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
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上海彤源化工有限公司021-021-69182866 13701855675 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
上海蓝润化学有限公司021-69515658 ; 69515628 13701998368 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
山东宸宜环保科技有限公司1856-0179988 13355310698
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
杭州鼎燕化工有限公司0571-87157530-8003 18267553885 · [email protected]
Additional notes
DefinitionChEBI: 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.
Related reactions
6 records
Compound notes
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