2-Cyclohexylideneacetic acid

HCID 96206CAS 1552-91-6

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Grundinformationen

Standard-SMILES: O=C(O)C=C1CCCCC1
InChIKey: UKYISVNNIPKTNG-UHFFFAOYSA-N
Summenformel: C8H12O2
Durchschnittliche Molmasse: 140,18 g/mol
Monoisotopische Masse: 140,08372962

Namen und Bezeichner

Bevorzugter Name: 2-Cyclohexylideneacetic acid
IUPAC: 2-cyclohexylideneacetic acid
Englischer Name: CYCLOHEXYLIDENE ACETIC ACID
Summenformel: C8H12O2
Molmasse: 140.18

Namen und Synonyme

2-cyclohexylideneacetic acidRefChem:470950688-892-31552-91-6Cyclohexylideneacetic acidAcetic acid, cyclohexylidene-MFCD01815140Acetic acid, 2-cyclohexylidene-CYCLOHEXYLIDENE ACETIC ACID.DELTA.1,.alpha.-Cyclohexaneacetic acidNSC-59877Cyclohexylidene-acetic acid

Weitere Namen anzeigen

Gabapentin 29Gabapentin Impurity 29

Cyclohexylideneacetic acid; NSC 598772-Cyclohexylideneaceticacid2-CyclohexylideneacetCyclohexylidenessigsaureKDW887E3XU2-cyclohexylidene-acetic acidCHEMBL323822SCHEMBL1308184

Datenbank-Bezeichner

CAS: 1552-91-6
PubChem CID: 96206
DTXSID: DTXSID50165855
ChEMBL: CHEMBL323822
UNII: KDW887E3XU
EC Number: 688-892-3
Nikkaji: J80.226C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 151

Physikochemische Eigenschaften

Schmelzpunkt: 91 °C · 91 °C
Siedepunkt: 105 · 105-106 °C(Press: 2 Torr)
Dichte: 0.9272 g/cm3 · 0.9272 g/cm3(Temp: 25 °C)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Acetonitrile (Slightly), Chloroform (Slightly)
Aggregatzustand: Solid
pka: 4.25 · 4.25±0.41(Predicted)
Farbe: White to Off-White

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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.；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.