Basic information
- CAS
4167-77-5- Standard SMILES
CCOC(=O)C1(C(=O)OCC)CCCC1- InChIKey
NAKRHRXBVSLQAO-UHFFFAOYSA-N- Molecular formula
- C11H18O4
- Average molar mass
- 214.26 g/mol
- Monoisotopic mass
- 214.12050905
Names & identifiers
- Preferred name
- Diethyl 1,1-cyclopentanedicarboxylate
- IUPAC
- diethyl cyclopentane-1,1-dicarboxylate
- English name
- diethyl 1,1-cyclopentanedicarboxylate
- Molecular formula
- C11H18O4
- Molecular weight
- 214.26
Names & synonyms
diethyl cyclopentane-1,1-dicarboxylateDiethyl 1,1-cyclopentanedicarboxylate1,1-Cyclopentanedicarboxylic acid, diethyl esterEINECS 224-024-8HA543F6CEENSC 67352NSC-67352AI3-11605DTXSID40194492RefChem:587044DTXCID50116983224-024-8
Show more names
1,1-Bis(ethoxycarbonyl)cyclopentaneCyclopentane-4,4-dicarboxylic acid diethyl ester1,1-Cyclopentanedicarboxylic acid 1,1-diethyl ester
4167-77-5MFCD002193211,1-diethyl cyclopentane-1,1-dicarboxylateUNII-HA543F6CEENCIOpen2_0031841,1-Cyclopentanedicarboxylicacid, 1,1-diethyl esterSCHEMBL1152835CS-B1208
Database identifiers
- CAS
4167-77-5- PubChem CID
- 77830
- DTXSID
DTXSID40194492- UNII
- HA543F6CEE
- EC Number
- 224-024-8
- Nikkaji
- J80.765F
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 221
Physicochemical properties
- Boiling point
- 246 ℃ · 246℃
- Density
- 1.096 · 1.096
- refractive index
- 1.445 · 1.4450
- Flash point
- 110 ℃ · 110℃
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- Appearance
- Colorless to light yellow Liquid
- InChI
- 1S/C11H18O4/c1-3-14-9(12)11(7-5-6-8-11)10(13)15-4-2/h3-8H2,1-2H3
- InChIKey
- NAKRHRXBVSLQAO-UHFFFAOYSA-N
- SMILES
- O=C(C1(C(OCC)=O)CCCC1)OCC
- FDA UNII
- 543 F6CEE · HA543F6CEE
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H302-H315-H319
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 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 CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 29172090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H302-H315-H319
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers68 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Related reactions
6 records
Compound notes
Loading…