6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid

HCID 139522CAS 31139-03-4

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Grundinformationen

Standard-SMILES: COC(=O)C1CC=CCC1C(=O)O
InChIKey: MYYLMIDEMAPSGH-UHFFFAOYSA-N
Summenformel: C9H12O4
Durchschnittliche Molmasse: 184,19 g/mol
Monoisotopische Masse: 184,07355886

Namen und Bezeichner

Bevorzugter Name: 6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid
IUPAC: 6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid
Englischer Name: Nsc292899
Summenformel: C9H12O4
Molmasse: 184.19

Namen und Synonyme

6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid6-MccaRefChem:54370788335-93-756124-48-26-(methoxycarbonyl)cyclohex-3-enecarboxylic acid6-(methoxycarbonyl)cyclohex-3-ene-1-carboxylic acid6-methoxycarbonylcyclohex-3-ene-1-carboxylic acidMFCD00757425NSC292899323196-38-9(1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid

Weitere Namen anzeigen

Trans-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid(1R,6R)-6-(Methoxycarbonyl)cyclohex-3-enecarboxylic acidtrans-4-Cyclohexene-1,2-dicarboxylic acid, monomethyl ester(1R,6R)-6-(methoxycarbonyl)cyclohex-3-ene-1-carboxylic acid(1R,6R)-rel-6-(methoxycarbonyl)cyclohex-3-ene-1-carboxylic acidrel-(1R,6R)-6-(Methoxycarbonyl)cyclohex-3-ene-1-carboxylic acid4-cyclohexene-1,2-dicarboxylic acid, 1-methyl ester, (1r,2r)-rel-

SCHEMBL417370(1R,6R)-6-(Methoxycarbonyl)-3-cyclohexenecarboxylic AcidSTK021891AKOS005379277NSC-292899SB45275DA-21097SY346296

Datenbank-Bezeichner

CAS: 31139-03-4、88335-93-7
PubChem CID: 139522
EC Number: 677-215-7
Nikkaji: J2.128.395I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 63,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 244

Physikochemische Eigenschaften

Siedepunkt: 306.5 · 306.5±42.0 °C(Predicted)
Dichte: 1.231 · 1.231±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 4.26 · 4.26±0.40(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (80%): 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.；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.