CAS 98-78-2 3-Oxocyclopentanecarboxylic acid (HCID 227798)

Overview

3-oxocyclopentanecarboxylic acid is an alicyclic ketone that is oxocyclopentanone substituted at position 3 by a carboxy group. It is a 4-oxo monocarboxylic acid and an alicyclic ketone. It is a conjugate acid of a 3-oxocyclopentanecarboxylate.

Names & identifiers

Preferred name: 3-Oxocyclopentanecarboxylic acid
IUPAC: 3-oxocyclopentane-1-carboxylic acid
English name: 3-Oxocyclopentanecarboxylic acid
Molecular formula: C6H8O3
Molecular weight: 128.13

Names & synonyms

3-Oxocyclopentanecarboxylic acid98-78-2cyclopentanone-3-carboxylic acid3-ketocyclopentanecarboxylic acidCHEBI:71213DTXSID90281043RefChem:95238DTXCID502321973-oxocyclopentane-1-carboxylic acid3-oxo-cyclopentane-carboxylic acid3-Oxo-1-cyclopentanecarboxylic acidCyclopentanecarboxylic acid, 3-oxo-

Show more names

3-Oxocyclopentanecar1-Carboxy-3-oxocyclopentane3-Oxocyclopentanecarboxyl...3-OxocyclopentanecarboxylicAcid>Cyclopentanecarboxylicacid, 3-oxo-3-Oxocyclopentanecarboxylic acid?New

MFCD013201733-Oxo cyclopentane 1-carboxylic acid3-CARBOXYCYCLOPENTANONENSC-19869NSC19869(S)-3-Oxo-cyclopentanecarboxylic acid3-oxo-cyclopentanecarboxylic acid(1R)-3-Oxocyclopentanecarboxylic acid

Database identifiers

CAS: 98-78-2
PubChem CID: 227798
DTXSID: DTXSID90281043
ChEMBL: CHEMBL5853348
ChEBI: CHEBI:71213
UNII: XPB4E2AGY5
EC Number: 692-136-8
Nikkaji: J993.213E

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 150

Physicochemical properties

Melting point: 59 · 59-62 °C (lit.)
Boiling point: 150 °C/1.5mmHg · 150°C/1.5mmHg(lit.)
Density: 1.314 · 1.314±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
pka: 4.62 · 4.62±0.20(Predicted)
color: White to Almost white
InChI: InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)
InChIKey: RDSNBKRWKBMPOP-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCC(=O)C1
CAS DataBase Reference: 98 · 98-78-2(CAS DataBase Reference)
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-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-37/39
WGK Germany: 3 · 3
HS Code: 29183000 · 29183000
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 87.5% (28 of 32) of all reports.

Warning

H315 (12.5%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 32 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (12.5%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29183000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39-37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 3 items

Uses3-Oxo-1-cyclopentanecarboxylic acid is a useful chemical reagent.

Uses3-Oxo-1-cyclopentanecarboxylic acid may be used in the preparation of 3-hydroxycyclopentanecarboxylic acid via hydrogenation.

General Description3-Oxo-1-cyclopentanecarboxylic acid , also known as 3-oxocyclopentanecarboxylic acid, is a keto acid derivative. It undergoes Curtius rearrangement with diphenyl phosphoryl azide and triethylamine in tert-butanol to form the corresponding boc-protected 1-(3-oxo)urea derivative.

Upstream & downstream products

Upstream raw materials

ethyl 3-oxocyclopentane-1-carboxylate

Downstream products

(3Z)-3-hydroxyiminocyclopentane-1-carboxylic acid Cyclopentanecarboxylic acid, 3,3-difluoro-, ethyl ester

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海策嵘生物科技有限公司[email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

Additional notes · 1 item

DefinitionChEBI: 3-oxocyclopentanecarboxylic acid is an alicyclic ketone that is oxocyclopentanone substituted at position 3 by a carboxy group. It is a 4-oxo monocarboxylic acid and an alicyclic ketone. It is a conjugate acid of a 3-oxocyclopentanecarboxylate.