Basic information
- CAS
3044-06-2- Standard SMILES
CCOC(=O)C(C(=O)OCC)=C(C)OCC- InChIKey
TWYCKMOLLPVQMA-UHFFFAOYSA-N- Molecular formula
- C11H18O5
- Average molar mass
- 230.26 g/mol
- Monoisotopic mass
- 230.11542367
Names & identifiers
- Preferred name
- Propanedioic acid, 2-(1-ethoxyethylidene)-, 1,3-diethyl ester
- IUPAC
- diethyl 2-(1-ethoxyethylidene)propanedioate
- English name
- (1-Ethoxyethylidene)propanedioic acid diethyl ester
- Molecular formula
- C11H18O5
- Molecular weight
- 230.26
Names & synonyms
Propanedioic acid, 2-(1-ethoxyethylidene)-, 1,3-diethyl esterDiethyl (1-ethoxyethylidene)malonateEINECS 221-249-3Malonic acid, (1-ethoxyethylidene)-, diethyl esterNSC 233875RefChem:868949221-249-3Diethyl 2-(1-ethoxyethylidene)malonate3044-06-2diethyl 2-(1-ethoxyethylidene)propanedioateMFCD22575006Propanedioic acid, (1-ethoxyethylidene)-, diethyl ester
Show more names
100574Diethyl (1-ethoxyethylidene)malonate 97%
1,3-DIETHYL 2-(1-ETHOXYETHYLIDENE)PROPANEDIOATE(1-Ethoxyethylidene)propanedioic acid diethyl esterSCHEMBL223388DTXSID8062810NSC233875diethyl(1-ethoxy-ethylidene)-malonateDiethyl2-(1-ethoxyethylidene)malonateAKOS016000403
Database identifiers
- CAS
3044-06-2- PubChem CID
- 99520
- DTXSID
DTXSID8062810- EC Number
- 221-249-3
- Nikkaji
- J205.351I
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 260
Physicochemical properties
- Melting point
- 26 · 26-27℃
- Boiling point
- 123 · 123-128℃ (3 Torr)
- Density
- 1.068 g/cm3 · 1.068 g/cm3(Temp: 25 °C)
- refractive index
- 1.4634 · 1.4634 (589.3 nm 25℃)
- storage temp.
- 2 · 2-8°C
- Appearance
- 27 °C · Colorless to light yellow 27°C Liquid
- InChI
- InChI=1S/C11H18O5/c1-5-14-8(4)9(10(12)15-6-2)11(13)16-7-3/h5-7H2,1-4H3
- InChIKey
- TWYCKMOLLPVQMA-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)/C(=C(/OCC)\C)/C(OCC)=O
- EPA Substance Registry System
- Propanedioic acid, (1-ethoxyethylidene)-, diethyl ester (3044-06-2)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H302-H319
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- tsca
- TSCA listed
- hs_code
- 2917198090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H302-H319
- 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
Uses & manufacturing
General Manufacturing InformationPropanedioic acid, 2-(1-ethoxyethylidene)-, 1,3-diethyl ester: INACTIVE
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers40 total
上海康恩博医药科技有限公司17510465506 · [email protected]
Hangzhou Milon Pharmatech Co.,Ltd.+86-18083715844 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Compound Net Biotechnology Inc.15266686121 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）
Related reactions
7 records
Compound notes
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