2-Cyclohexylideneacetic acid

HCID 96206

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Basic information

CAS: 1552-91-6
Standard SMILES: O=C(O)C=C1CCCCC1
InChIKey: UKYISVNNIPKTNG-UHFFFAOYSA-N
Molecular formula: C8H12O2
Average molar mass: 140.18 g/mol
Monoisotopic mass: 140.08372962

Names & identifiers

Preferred name: 2-Cyclohexylideneacetic acid
IUPAC: 2-cyclohexylideneacetic acid
English name: CYCLOHEXYLIDENE ACETIC ACID
Molecular formula: C8H12O2
Molecular weight: 140.18

Names & synonyms

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

Show more names

Gabapentin 29Gabapentin Impurity 29

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 91 °C · 91 °C
Boiling point: 105 · 105-106 °C(Press: 2 Torr)
Density: 0.9272 g/cm3 · 0.9272 g/cm3(Temp: 25 °C)
storage temp.: Sealed in dry,Room Temperature
solubility: Acetonitrile (Slightly), Chloroform (Slightly)
form: Solid
pka: 4.25 · 4.25±0.41(Predicted)
color: White to Off-White
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2916200090 · 2916200090

Safety & regulation

GHS classification

GHS Classification · 5 items

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.