2-Cyclopentene-1-acetic acid

HCID 96216

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Basic information

CAS: 13668-61-6
Standard SMILES: O=C(O)CC1C=CCC1
InChIKey: NNRZTJAACCRFRV-UHFFFAOYSA-N
Molecular formula: C7H10O2
Average molar mass: 126.15 g/mol
Monoisotopic mass: 126.06807956

Overview

2-(2-cyclopentenyl)-ethanoic acid is a carboxylic acid.

Names & identifiers

Preferred name: 2-Cyclopentene-1-acetic acid
IUPAC: 2-cyclopent-2-en-1-ylacetic acid
English name: 2-CYCLOPENTENE-1-ACETIC ACID
Molecular formula: C7H10O2
Molecular weight: 126.15

Names & synonyms

2-Cyclopentene-1-acetic acid13668-61-6Cyclopent-2-enylacetic acidEINECS 237-146-1NSC 60126RefChem:259972237-146-12-(cyclopent-2-en-1-yl)acetic acid2-cyclopent-2-en-1-ylacetic acidMFCD00001400Cyclopentene-3-acetic acid2-Cyclopenten-1-ylacetic acid

Show more names

2-cyclopentene-1-acetic2-Cyclopenteneacetic acid.Cyclopentene-3-ylacetic acid(2-Cyclopentenyl)acetic acid2-(2-Cyclopentenyl)acetic acid2-Cyclopentene-1-acetic acid,98%

SCHEMBL4590302-cyclopent-2-enylacetic acid2-Cyclopentene-1-ethylic acidcyclopent-2-ene-1-acetic acidSCHEMBL7041753DTXSID00864427CHEBI:176857(Cyclopent-2-en-1-yl)acetic acid

Database identifiers

CAS: 13668-61-6
PubChem CID: 96216
DTXSID: DTXSID00864427
ChEBI: CHEBI:176857
EC Number: 237-146-1
Nikkaji: J22.889C

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 138

Physicochemical properties

Melting point: 19 °C · 19 °C(lit.)
Boiling point: 93 · 93-94 °C2.5 mm Hg(lit.)
Density: 1.047 g/mL · 1.047 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.468(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Store at room temperature
pka: 4.61 · 4.61±0.10(Predicted)
form: liquid
Appearance: Colorless to light yellow Liquid
BRN: 2042172 · 2042172
Stability: Stable. Incompatible with bases, oxidizing agents, reducing agents.
InChI: 1S/C7H10O2/c8-7(9)5-6-3-1-2-4-6/h1,3,6H,2,4-5H2,(H,8,9)
InChIKey: NNRZTJAACCRFRV-UHFFFAOYSA-N
SMILES: OC(=O)CC1CCC=C1
CAS DataBase Reference: 13668 · 13668-61-6
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.