Basic information
- CAS
2802-08-6- Standard SMILES
CC(=O)/C=C/N(C)C- InChIKey
QPWSKIGAQZAJKS-SNAWJCMRSA-N- Molecular formula
- C6H11NO
- Average molar mass
- 113.16 g/mol
Names & identifiers
- Preferred name
- trans-4-(Dimethylamino)-3-buten-2-one
- IUPAC
- (E)-4-(dimethylamino)but-3-en-2-one
- English name
- trans-4-(DiMethylaMino)-3-buten-2-one
- Molecular formula
- C6H11NO
- Molecular weight
- 113.16
Names & synonyms
2802-08-6trans-4-(Dimethylamino)-3-buten-2-one(3E)-4-(dimethylamino)but-3-en-2-oneRefChem:898830627-627-8953-373-5(E)-4-(dimethylamino)but-3-en-2-oneMFCD001426114-(dimethylamino)-3-buten-2-one1-DIMETHYLAMINO-BUT-1-EN-3-ONE, 98(E)-4-dimethylamino-but-3-en-2-one1-DIMETHYLAMINO-BUT-1-EN-3-ONE
Show more names
4-(diMethylaMino)but-3-en-2-one1-Dimetylamino-but-1-en-3-one1-DIMETHYLAMINO-BUT-1-EN-3-ONE 98%3-Buten-2-one,4-(diMethylaMino)-, (3E)-trans-4-(DiMethylaMino)-3-buten-2-one 97%
3-Buten-2-one, 4-(dimethylamino)- (6CI,7CI,8CI,9CI)(E)-4-(Dimethylamino)-3-buten-2-one3-Buten-2-one, 4-(dimethylamino)-3-BUTEN-2-ONE, 4-(DIMETHYLAMINO)-, (3E)-(3E)-4-(Dimethylamino)-3-buten-2-oneSCHEMBL9518804-dimethylamino-3-buten-2-oneAKOS005265081
Database identifiers
- CAS
2802-08-6- PubChem CID
- 5369152
- EC Number
- 627-627-8、953-373-5
- Nikkaji
- J119.398H、J847.762K
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 105
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 107.2 ° · 107.2°
- Boiling point
- 101 · 101-102 °C5 mm Hg(lit.)
- Density
- 0.973 g/mL · 0.973 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.557(lit.)
- Flash point
- 225 °F · 225 °F
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Oil
- pka
- 5.56 · 5.56±0.70(Predicted)
- color
- Clear Colourless to Light Orange
- InChI
- InChI=1S/C6H11NO/c1-6(8)4-5-7(2)3/h4-5H,1-3H3/b5-4+
- InChIKey
- QPWSKIGAQZAJKS-SNAWJCMRSA-N
- SMILES
- CC(=O)/C=C/N(C)C
- 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-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- HS Code
- 29223900 · 29223900
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H227 (100%): Combustible liquid [Warning Flammable liquids]
Hazard information
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Flam. Liq. 4 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29223900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Usestrans-4-(Dimethylamino)-3-buten-2-one may be used in the preparation of 1,3,5-triacetylbenzene.
Usestrans-4-(Dimethylamino)-3-buten-2-one is an reagent used in the synthetic preparation of various substances.
General Descriptiontrans-4-(Dimethylamino)-3-buten-2-one is an α,β-unsaturated ketone. Its enthalpy of vaporization at boiling point (474.25K) is 41.416kjoule/mol.
Suppliers48 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
凯曦（武汉）生物科技有限公司18086025538
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉萘星光电科技有限公司13407122362
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
武汉泰凯塞科技有限公司027-86697669 13986148687 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
卡迪亚医药科技有限公司0371-86615086 18203638366 0371-86159066 13526786601
成都麦卡希化工有限公司028-85632863 18108198598 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海默达医药科技有限公司+86 (0)21 51320687 51371369 1744605818
上海鑫凯化学科技有限公司021-58930698 15921516558 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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上海超岚化工科技中心（原宁波市超明生物科技有限公司）13301662590 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
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上海瀚思化工有限公司17717618050 · [email protected]
上海麦克林生化科技股份有限公司50706066 15221275939 · [email protected]
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烟台盛凯伦化学科技有限公司13356901049 · [email protected]
武汉易谊化学科技有限公司0711-3617768 13308685235 · [email protected]
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 15955137747 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318584237 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 18917919676 · [email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
陕西缔都医药有限责任公司81148925 17391631969 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
北京偶合科技有限公司13552068683 13522913783 · [email protected]
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北京百灵威科技有限公司18210857532 18210857532 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +8619957148339 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
2 records
Compound notes
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