1,1-Cyclopentanediacetic acid

HCID 85558CAS 16713-66-9

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)CC1(CC(=O)O)CCCC1
InChIKey: FWPVKDFOUXHOKQ-UHFFFAOYSA-N
Molecular formula: C9H14O4
Average molar mass: 186.2 g/mol
Monoisotopic mass: 186.08920893

Names & identifiers

Preferred name: 1,1-Cyclopentanediacetic acid
IUPAC: 2-[1-(carboxymethyl)cyclopentyl]acetic acid
English name: Cyclopentane-1,1-diacetic acid
Molecular formula: C9H14O4
Molecular weight: 186.21

Names & synonyms

1,1-Cyclopentanediacetic acid16713-66-9Tetramethylene glutaric acid3,3'-tetramethyleneglutaric acidNSC-39838X8CKY37JH9DTXSID60168231RefChem:8973483-TMGADTXCID8090722240-761-83,3-Tetramethyleneglutaric acid

Show more names

AY 20037Cyclopentane-1,1-diacetictetramethyleneglutaricacid1,2-cyclopentanediaceticacid1,2_cyclopentanediaceticacidCyclopentane-1,1-diaceticaci

Cyclopentane-1,1-diacetic acid2-[1-(carboxymethyl)cyclopentyl]acetic acid2,2'-(Cyclopentane-1,1-diyl)diacetic acidCyclopentanediacetic acidMFCD00001388Tetramethyleneglutaric acidCHEMBL806792,2-(Cyclopentane-1,1-diyl)diacetic acid

Database identifiers

CAS: 16713-66-9
PubChem CID: 85558
DTXSID: DTXSID60168231
ChEMBL: CHEMBL80679
UNII: X8CKY37JH9
EC Number: 240-761-8
Nikkaji: J82.536K

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 198

Physicochemical properties

Melting point: 180 · 180-181 °C(lit.)
Boiling point: 240.69 °C · 240.69°C (rough estimate)
Density: 1.1006 · 1.1006 (rough estimate)
refractive index: 1.4129 · 1.4129 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: within almost transparency in Methanol
form: powder to crystal
pka: 4.42 · 4.42±0.10(Predicted)
color: White to Almost white
BRN: 2099523 · 2099523
InChI: InChI=1S/C9H14O4/c10-7(11)5-9(6-8(12)13)3-1-2-4-9/h1-6H2,(H,10,11)(H,12,13)
InChIKey: FWPVKDFOUXHOKQ-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)(CC(O)=O)CCCC1
CAS DataBase Reference: 16713 · 16713-66-9(CAS DataBase Reference)
FDA UNII: 8 CKY37JH9 · X8CKY37JH9
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
HS Code: 2916.2 · 2916.20.5000

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 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 2916.20.5000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Suppliers50 total

上海康恩博医药科技有限公司17510465506 · [email protected]

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

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

Related reactions

1 records

New reaction record

HRID 1045064As reactantuspto-grants-2013_10

Linked notes

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