Methyl cyclopent-1-ene-1-carboxylate

HCID 549129CAS 25662-28-6

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Grundinformationen

Standard-SMILES: COC(=O)C1=CCCC1
InChIKey: VTYCAXIAUKEGBQ-UHFFFAOYSA-N
Summenformel: C7H10O2
Durchschnittliche Molmasse: 126,15 g/mol
Monoisotopische Masse: 126,06807956

Namen und Bezeichner

Bevorzugter Name: Methyl cyclopent-1-ene-1-carboxylate
IUPAC: methyl cyclopentene-1-carboxylate
Englischer Name: Methyl 1-cyclopentene-1-carboxylate
Summenformel: C7H10O2
Molmasse: 126.15

Namen und Synonyme

25662-28-6Methyl cyclopent-1-ene-1-carboxylateDTXSID10338442RefChem:817692DTXCID70289527805-986-3Methyl 1-cyclopentene-1-carboxylatemethyl cyclopent-1-enecarboxylatemethyl cyclopentene-1-carboxylateMFCD00239506Cyclopentene-1-carboxylic acid methyl ester1-Cyclopentene-1-carboxylic acid methyl ester

Weitere Namen anzeigen

1-(carboxymethoxy)cyclopentadieneMethyl 1-cyclopentenoate1-cyclopentene-1-carboxylate1-(Methoxycarbonyl)cyclopenteneMethyl 1-cyclopentenecarboxylate1-(Methoxycarbonyl)cyclopent-1-ene

1-Cyclopentene-1-carboxylic acid, methyl esterMethyl1-Cyclopentene-1-carboxylatecyclopent-1-enecarboxylic acid methyl esterSCHEMBL44118methylcyclopent-1-enecarboxylateSCHEMBL5806873SCHEMBL6966273S-2-AMINODODECANOIC ACID

Datenbank-Bezeichner

CAS: 25662-28-6
PubChem CID: 549129
DTXSID: DTXSID10338442
EC Number: 805-986-3
Nikkaji: J553.601D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 9
Formalladung: 0
Komplexität: 147

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Siedepunkt: 76 · 76-78 °C/9 mmHg (lit.)
Dichte: 1.031 g/mL · 1.031 g/mL at 20 °C (lit.)
Brechungsindex: 20 · n20/D 1.4660(lit.)
Flammpunkt: 135 °F · 135 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Powder or Low Melting Solid
Farbe: White to pale yellow
BRN: 2040162 · 2040162
InChI: InChI=1S/C7H10O2/c1-9-7(8)6-4-2-3-5-6/h4H,2-3,5H2,1H3
InChIKey: VTYCAXIAUKEGBQ-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)CCCC=1
CAS Datenbank: 25662 · 25662-28-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Sicherheitsdaten

F: 10-23
wgk: 3
hs_code: 29162090
hazard_code: Xi
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl 1-cyclopentene-1-carboxylate may be used as starting material in the synthesis of pinnaic acid and halichlorine. It undergoes asymmetric oxidative Heck reaction with aryl boronic acids to form coupling products in the presence of chiral NHC (N-heterocyclic carbine)-palladium (II) complex.