CAS 7686-77-3 3-Cyclopentene-1-carboxylic acid (HCID 853756)

Substructure search Find similar structures

Basic information

CAS: 7686-77-3
Standard SMILES: O=C(O)C1CC=CC1
InChIKey: XVSYDLITVYBCBD-UHFFFAOYSA-N
Molecular formula: C6H8O2
Average molar mass: 112.13 g/mol
Monoisotopic mass: 112.0524295

Names & identifiers

Preferred name: 3-Cyclopentene-1-carboxylic acid
IUPAC: cyclopent-3-ene-1-carboxylic acid
English name: 3-Cyclopentene-1-carboxylic acid
Molecular formula: C6H8O2
Molecular weight: 112.13

Names & synonyms

3-Cyclopentene-1-carboxylic acid7686-77-3DTXSID10357491RefChem:500844DTXCID20308550616-404-0cyclopent-3-ene-1-carboxylic acidCYCLOPENT-3-ENECARBOXYLIC ACID3-Cyclopentenecarboxylic acidMFCD00101764ghl.PD_Mitscher_leg0.243cyclopent-3-ene carboxylic acid

Show more names

TIMTEC-BB SBB008010opentene-1-carboxyL3-Cyclopentenecarboxylic4-Carboxycyclopent-1-eneCyclopentene-1-CarboxylicCyclopentene-1-CarboxylicAcid

Dolasetron intermediateSCHEMBL301156XVSYDLITVYBCBD-UHFFFAOYSA-cyclopenta-3-en-1-carboxylic acid3-Cyclopentenecarboxylic acid, 97%CYCLOPENT-3-ENECARBOXYLICACIDGEO-00884SBB008010

Database identifiers

CAS: 7686-77-3
PubChem CID: 853756
DTXSID: DTXSID10357491
EC Number: 616-404-0
Nikkaji: J81.440G

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 118

Physicochemical properties

Boiling point: 215 °C · 215 °C (lit.)
Density: 1.084 g/mL · 1.084 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.469(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
pka: 4.62 · 4.62±0.20(Predicted)
form: clear liquid
color: Colorless to Light yellow to Light orange
Specific Gravity: 1.084 · 1.084
InChI: InChI=1S/C6H8O2/c7-6(8)5-3-1-2-4-5/h1-2,5H,3-4H2,(H,7,8)
InChIKey: XVSYDLITVYBCBD-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CC=CC1
CAS DataBase Reference: 7686 · 7686-77-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H290 (10%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesMet. Corr. 1 (10%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
ridadr: 3265
hs_code: 29162090
risk_code: 36/37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25-36-26
hazard_class: 8
Storage Class: 12 - Non Combustible Liquids
packing_group: III
Hazard statements: H290-H314-H315-H319-H335
Precautionary statements: P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501-P261-P280a-P304+P340-P305+P351+P338-P501a