CAS 495-40-9 Butyrophenone (HCID 10315)

Overview

Butyrophenone is synthetic agents containing the phenyl-1-butanone group, most Butyrophenones are neuroleptic (antipsychotic) drugs, such as haloperidol, droperidol, or azaperone, that control schizophrenic symptoms (hallucinations, delusions, dementia). Most antipsychotic agents interfere with neurotransmitter functions, usually blocking dopamine receptors, and induce behavioral, endocrine, motor-kinetic effects. (NCI04)

Names & identifiers

Preferred name: Butyrophenone
IUPAC: 1-phenylbutan-1-one
English name: Butyrophenone
Molecular formula: C10H12O
Molecular weight: 148.2

Names & synonyms

BUTYROPHENONE1-phenylbutan-1-onen-Butyrophenone1-Butanone, 1-phenyl-Phenyl propyl ketone1-Phenyl-1-butanonePropyl phenyl ketoneDTXSID3047059UNII-186I11WB5B186I11WB5BNSC 8463NSC-8463

Show more names

Butanophenone1-phenyl-1-butanonButerophenoneButhrophenoneButyrylbenzene

EINECS 207-799-7AI3-02062DTXCID1027059nButyrophenone1Phenyl1butanone1Phenylbutan1one1Butanone, 1phenylRefChem:122373

Database identifiers

CAS: 495-40-9
PubChem CID: 10315
DTXSID: DTXSID3047059
ChEMBL: CHEMBL193524
UNII: 186I11WB5B
EC Number: 207-799-7
Nikkaji: J43.576G

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 123

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Aromatic Ketones

SpringerMaterials PropertiesChemical shift

FragrancesFragrance Ingredient (Butyrophenone) -> IFRA transparency List

LogP2.66

Flavoring AgentsEU Flavoring substances

Vapor Pressure0.08 [mmHg]

Physicochemical properties

Melting point: 11 · 11-13 °C(lit.)
Boiling point: 228 · 228-230 °C(lit.)
Density: 1.021 g/mL · 1.021 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.520(lit.)
FLAVIS Number: 7.193 · 07.193 | 1-Phenylbutan-1-one
Flash point: 192 °F · 192 °F
storage temp.: 30 °C · Store below +30°C.
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Liquid
Specific Gravity: 0.988 · 0.988
color: Clear colorless to yellow
Odor: 100 % · at 100.00 %. camphor cherry walnut hazelnut
Odor Type: camphoreous
biological source: synthetic
Water Solubility: Insoluble in water.
BRN: 508305 · 508305
Stability: Stable. Combustible. Incompatible with strong oxidizing agents.
Cosmetics Ingredients Functions: PERFUMING
InChI: 1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChIKey: FFSAXUULYPJSKH-UHFFFAOYSA-N
SMILES: CCCC(=O)c1ccccc1
LogP: 2.77 · 2.770
CAS DataBase Reference: 495 · 495-40-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 186 I11WB5B · 186I11WB5B
NIST Chemistry Reference: 1 · 1-Butanone, 1-phenyl-(495-40-9)
EPA Substance Registry System: 1 · 1-Butanone, 1-phenyl- (495-40-9)
UNSPSC Code: 85151701 · 85151701
NACRES: 24 · NA.24
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 317 · H317-H318-H227
Precautionary statements: 210 · P210-P370+P378-P403+P235-P501-P280-P305+P351+P338-P305+P351+P338+P310-P333+P313-P210e-P280a-P370+P378a-P501a
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 41 · 41-43
Safety Statements: 26 · 26-36/37/39-24/25-23
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29143900 · 29143900
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 67.4% (89 of 132) of all reports.

Danger

H317 (31.8%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 132 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: 1-Butanone, 1-phenyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

1-Butanone, 1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 1-Butanone, 1-phenyl-: Human health tier I assessment

Hazards SummarySafe when used as a flavoring agent in food; [EFSA] May cause irritation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Sens. 1 (31.8%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
hs_code: 29143900
risk_code: 41-43
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi
safety_code: 26-36/37/39-24/25-23
Storage Class: 10 - Combustible liquids
Hazard statements: H317-H318-H227
Precautionary statements: P210-P370+P378-P403+P235-P501-P280-P305+P351+P338-P305+P351+P338+P310-P333+P313-P210e-P280a-P370+P378a-P501a

Chemistry & industry

Uses & manufacturing

Use ClassificationFragrance Ingredients

General Manufacturing Information1-Butanone, 1-phenyl-: ACTIVE

Applications · 3 items

DescriptionButyrophenone is a chemical compound with the formula C10H12O. Butyrophenone has been used to study the relationship between the electrolyte counter-ion concentration and the critical micelle concentration for several surfactants. It has been used to generate PhCO+ ions by 70 eV electron ionization. Some of its derivatives (called commonly butyrophenones) are used to treat various psychiatric disorders such as schizophrenia, as well as acting as antiemetics. They can interfere with neurotransmitter functions, usually blocking dopamine receptors, and induce behavioral, endocrine, motor-kinetic effects. Examples of butyrophenones include: Haloperidol, the most widely used classical antipsychotic drug in this class; Benperidol, the most potent commonly used antipsychotic ( 200 times more potent than chlorpromazine).

UsesButyrophenone is used as intermediates of Liquid Crystals

UsesIntermediates of Liquid Crystals