2-(2-oxocyclopentyl)acetic Acid

HCID 3569983

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Basic information

CAS: 1460-38-4
Standard SMILES: O=C(O)CC1CCCC1=O
InChIKey: OLLLIBGOZUPLOK-UHFFFAOYSA-N
Molecular formula: C7H10O3
Average molar mass: 142.15 g/mol
Monoisotopic mass: 142.06299418

Names & identifiers

Preferred name: 2-(2-oxocyclopentyl)acetic Acid
IUPAC: 2-(2-oxocyclopentyl)acetic acid
English name: 2-OXO-CYCLOPENTANEACETIC ACID
Molecular formula: C7H10O3
Molecular weight: 142.15

Names & synonyms

2-(2-oxocyclopentyl)acetic Acid1460-38-4DTXSID20393744RefChem:454353DTXCID10344604628-827-82-Oxocyclopentaneacetic acidCyclopentaneacetic acid, 2-oxo-2-OXO-CYCLOPENTANEACETIC ACID2-Oxocyclopentylacetic acidMFCD02093672SCHEMBL1918364

Show more names

2-Oxocyclopentaneacetic acid 97%2-Oxocyclopentylacetic acid, 97%2-carboxymethylcyclopentan-1-one

2-Oxocyclopentaneacetic acid, 97%AS-60730CS-03185202-OXO-CYCLOPENTANEACETICACID(2-oxocyclopentyl)acetic acid2-(2-Oxocyclopentyl)aceticacid2-(2-Oxocyclopentyl)acetica2-oxo-cyclopentyl acetic acid

Database identifiers

CAS: 1460-38-4
PubChem CID: 3569983
DTXSID: DTXSID20393744
EC Number: 628-827-8
Nikkaji: J611.422I

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 47 · 47-51 °C(lit.)
Boiling point: 170 · 170-180 °C(Press: 5 Torr)
Density: 1.21 · 1.210±0.06 g/cm3(Predicted)
Flash point: 230 °F · 230 °F
pka: 4.36 · 4.36±0.10(Predicted)
InChI: InChI=1S/C7H10O3/c8-6-3-1-2-5(6)4-7(9)10/h5H,1-4H2,(H,9,10)
InChIKey: OLLLIBGOZUPLOK-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)CCCC1=O
CAS DataBase Reference: 1460 · 1460-38-4
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: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids
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.