Isovalerylchlorid

Isovaleryl chloride

HCID 66054CAS 108-12-3

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Grundinformationen

Standard-SMILES: CC(C)CC(=O)Cl
InChIKey: ISULZYQDGYXDFW-UHFFFAOYSA-N
Summenformel: C5H9ClO
Durchschnittliche Molmasse: 120,58 g/mol
Monoisotopische Masse: 120,03419259

Namen und Bezeichner

Bevorzugter Name: Isovaleryl chloride
IUPAC: 3-methylbutanoyl chloride
Lokaler Name: Isovalerylchlorid
Englischer Name: Isovaleryl chloride
Summenformel: C5H9ClO
Molmasse: 120.58

Namen und Synonyme

Isovaleryl chloride3-Methylbutanoyl chlorideButanoyl chloride, 3-methyl-Isopentanoyl chlorideIsovaleroyl chloride3-Methylbutyryl chlorideIsovaleric acid chlorideIsovaleric chlorideUNII-J2ML32M57VJ2ML32M57VEINECS 203-552-2DTXSID7059359

Weitere Namen anzeigen

eryLAKOS BBS-00003911Isovelrly ChlorideIosvaleryl Chloride

ISOVALERYL CHLORIDE [MI]ISULZYQDGYXDFW-UHFFFAOYSA-EC 203-552-2RefChem:150104DTXCID2033100203-552-2InChI=1/C5H9ClO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3ISULZYQDGYXDFW-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 108-12-3
PubChem CID: 66054
DTXSID: DTXSID7059359
UNII: J2ML32M57V
EC Number: 203-552-2
Nikkaji: J134.568K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 7
Formalladung: 0
Komplexität: 68,5

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Siedepunkt: 115 · 115-117 °C (lit.)
Dichte: 0.989 g/mL · 0.989 g/mL at 25 °C (lit.)
Dampfdruck: 20.3 hPa · 20.3hPa at 20℃
Brechungsindex: 20 · n20/D 1.416(lit.)
Flammpunkt: 66 °F · 66 °F
storage temp.: Flammables area
Löslichkeit: Chloroform (Soluble), Methanol (Slightly)
Aggregatzustand: Liquid
Farbe: Clear colorless to slightly yellow or pink
Wasserlöslichkeit: decomposes
Merck: 14 · 14,5232
BRN: 741910 · 741910
Stabilität: Moisture Sensitive
InChI: 1S/C5H9ClO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3
InChIKey: ISULZYQDGYXDFW-UHFFFAOYSA-N
SMILES: CC(C)CC(Cl)=O
CAS Datenbank: 108 · 108-12-3(CAS DataBase Reference)
NIST chemische Informationen: 3 · Butanoyl chloride, 3-methyl-(108-12-3)
EPA chemische Informationen: 3 · Butanoyl chloride, 3-methyl- (108-12-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H225 (43.6%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P234, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P370+P378, P390, P403+P233, P403+P235, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 266 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Butanoyl chloride, 3-methyl-

Status: Active Update: 22-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/11918

Isopentanoyl chloride: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Butanoyl chloride, 3-methyl-: Human health tier I assessment

Hazard Classes and CategoriesFlam. Liq. 2 (43.6%)

Sicherheitsdaten

F: 21
wgk: 3
tsca: TSCA listed
ridadr: UN 2502 8/PG 2
hs_code: 29159080
risk_code: 10-34-37-11-20
hazard_code: C,F
safety_code: 26-36/37/39-45-9-23-16
hazard_class: 8
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 3 InhalationFlam. Liq. 3Skin Corr. 1B

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationButanoyl chloride, 3-methyl-: ACTIVE

Anwendungen

VerwendenIsovaleryl chloride was used in the synthesis of:furanodictines A and Btetrapeptide amide, S-benzyl-L-cysteinyl-L-prolyl-L-leucylglycinamide(+)-blastmycinone(R)- and (S)-2-methyl-4-octanol, aggregation pheromone of some sugarcane weevils