Basic information
- CAS
762-21-0- Standard SMILES
CCOC(=O)C#CC(=O)OCC- InChIKey
STRNXFOUBFLVIN-UHFFFAOYSA-N- Molecular formula
- C8H10O4
- Average molar mass
- 170.16 g/mol
- Monoisotopic mass
- 170.0579088
Names & identifiers
- Preferred name
- Diethyl acetylenedicarboxylate
- IUPAC
- diethyl but-2-ynedioate
- English name
- Diethyl acetylenedicarboxylate
- Molecular formula
- C8H10O4
- Molecular weight
- 170.16
Names & synonyms
Diethyl acetylenedicarboxylate762-21-0Diethyl 2-butynedioateDTXSID20227055RefChem:587117DTXCID20149546212-095-8diethyl but-2-ynedioate2-Butynedioic acid, diethyl ester1,4-diethyl but-2-ynedioateDiethyl acetylene dicarboxylateMFCD00009186
Show more names
YL2-BUTYNEDIOATEDiethyl butyrateDiethyl acetylenedicdiethylbut-2-indioatBis(carboethoxy)acetyleneDiethyl but-2-yne-1,4-dioate
Acetylenedicarboxylic acid, diethyl esterdiethyl butynedioateBis-(Ethoxycarbonyl)acetyleneDi-Ethyl acetylenedicarboxylateNSC-67975Diethylacetylenedicarboxylatediethylacetylene dicarboxylateWLN: 2OV1UU1VO2
Database identifiers
- CAS
762-21-0- PubChem CID
- 69803
- DTXSID
DTXSID20227055- ChEMBL
CHEMBL4086918- UNII
- BW8YXV5QMM
- EC Number
- 212-095-8
- Nikkaji
- J102.338A
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 208
Experimental & physicochemical properties
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 1 · 1-3 °C
- Boiling point
- 107 · 107-110 °C11 mm Hg(lit.)
- Density
- 1.063 g/mL · 1.063 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.443(lit.)
- Flash point
- 202 °F · 202 °F
- storage temp.
- 2 · 2-8°C
- form
- Liquid
- Specific Gravity
- 1.063 · 1.063
- color
- Clear light yellow
- Water Solubility
- 4 · Soluble in ethanol, ethyl ether, CCl4, Insoluble in water.
- BRN
- 743166 · 743166
- InChI
- InChI=1S/C8H10O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-4H2,1-2H3
- InChIKey
- STRNXFOUBFLVIN-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)C#CC(OCC)=O
- CAS DataBase Reference
- 762 · 762-21-0(CAS DataBase Reference)
- NIST Chemistry Reference
- Diethylacetylene dicarboxylate(762-21-0)
- UNSPSC Code
- 12352108 · 12352108
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-36/37/39-45-25
- RIDADR
- 3265 · UN 3265 8/PG 2
- WGK Germany
- 3 · 3
- F
- 8 · 8-10
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29171990 · 29171990
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 B · Skin Corr. 1B
- Limited Quantities
- 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 3 notifications to the ECHA C&L Inventory.；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
Regulatory InformationChemical: 2-Butynedioic acid, diethyl ester
Hazards SummaryCauses burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Corr. 1C (100%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.；Lacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.
Regulatory information
Regulatory InformationChemical: 2-Butynedioic acid, diethyl ester
Safety data
- F
- 8-10
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29171990
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45-25
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
Chemistry & industry
Applications
UsesDiethyl acetylenedicarboxylate is used as a protein cross-linker. It is also used in the synthesis of 3,4,5-trisubstituted 2(5H)-furanone derivatives, highly functionalized thiazolidinone derivatives, novel cyclic peroxide glucosides and 4,11-dimesitylbisanthene, soluble bisanthene derivative, via Diels-Alder reaction.
UsesDiethyl acetylenedicarboxylate was used in the synthesis of:3,4,5-trisubstituted 2(5H)-furanone derivativeshighly functionalized thiazolidinone derivativesnovel cyclic peroxide glucosides4,11-dimesitylbisanthene, soluble bisanthene derivative, via Diels-Alder reaction
General DescriptionDiethyl acetylenedicarboxylate is a protein cross-linker.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
山东前元高分子材料有限公司18678041314 18765609661 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
Syntechem Co.,Ltd[email protected]
Ark Pharm, Inc.847-367-3680 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
石家庄斯迪亚诺精细化工有限公司0311-89250318 13582355795 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
河南多贝化工有限公司0370-2785118 17550508557 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
越林试剂021-62960152 · [email protected]
上海睿升化工科技有限公司+86-021-50935922
上海宸香医药科技有限公司021-20960837 · [email protected]
上海湄水化工科技有限公司021-60549325 18616193163
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海笛柏生物科技有限公司400-008-9730,021-54359730 400-008-9730 · [email protected]
日照力德士化工有限公司010-51268198 · [email protected]
美岚实业（上海）有限公司021-58958189 · [email protected]
上海爱蝶实业有限公司021-58957966 18930537195 · [email protected]
广拓化学（上海）有限公司021-60899189-8001 18918189673 · [email protected]
上海创赛科技有限公司400-6087598 15021221957 · [email protected]
郑州萃智医药科技有限公司19943855286 · [email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
上海嵩爰化工科技有限公司010-1234567 18521000990 · [email protected]
上海有朋化工有限公司021-69005955 13701776567 · [email protected]
北京海力扬化学科技有限公司13718199399 · [email protected]
北京欣赛维化学科技有限公司010-56218822 13717722232 · [email protected]
四川海诺威科技有限公司13708085536 13708085536 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
上海凯赛化工有限公司021-33516722 13701817765 · [email protected]
上海彤源化工有限公司021-021-69182866 13701855675 · [email protected]
Related reactions
95 records
Compound notes
Loading…