2-Cyclobutylideneacetic acid

HCID 21923173

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Grundinformationen

CAS: 25021-04-9
Standard-SMILES: O=C(O)C=C1CCC1
InChIKey: ACWUGSRELMTOFJ-UHFFFAOYSA-N
Summenformel: C6H8O2
Durchschnittliche Molmasse: 112,13 g/mol
Monoisotopische Masse: 112,05242949

Namen und Bezeichner

Bevorzugter Name: 2-Cyclobutylideneacetic acid
IUPAC: 2-cyclobutylideneacetic acid
Englischer Name: 2-cyclobutylideneacetic acid
Summenformel: C6H8O2
Molmasse: 112.13

Namen und Synonyme

2-cyclobutylideneacetic acidRefChem:470813813-587-025021-04-9Cyclobutylideneacetic acidMFCD098657312-cyclobutylideneaceticacidCyclobutylidene acetic acidSCHEMBL620598DTXSID40620160AKOS006380146SB10985

Weitere Namen anzeigen

Cyclobutylidene-acetic acidAcetic acid, cyclobutylidene-Acetic acid, 2-cyclobutylidene-2-Cyclobutylideneacetic acid - C10691

SY042126TS-01559AMY33602BB 0262188ABA02104DB-365008CS-0045555EN300-104307

Datenbank-Bezeichner

CAS: 25021-04-9
PubChem CID: 21923173
DTXSID: DTXSID40620160
EC Number: 813-587-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 8
Formalladung: 0
Komplexität: 129

Physikochemische Eigenschaften

Schmelzpunkt: 96 °C · 96 °C
Siedepunkt: 110 °C · 110 °C(Press: 2 Torr)
Dichte: 1.353 · 1.353±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
Aggregatzustand: solid
pka: 4.25 · 4.25±0.41(Predicted)
Farbe: White

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): 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, P305+P354+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 2 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (50%)；Eye Irrit. 2 (50%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)