Basic information
- Standard SMILES
C#CCCC(=O)O- InChIKey
MLBYLEUJXUBIJJ-UHFFFAOYSA-N- Molecular formula
- C5H6O2
- Average molar mass
- 98.1 g/mol
- Monoisotopic mass
- 98.03677943
Overview
structure
Names & identifiers
- Preferred name
- 4-Pentynoic acid
- IUPAC
- pent-4-ynoic acid
- English name
- 4-Pentynoic acid
- Molecular formula
- C5H6O2
- Molecular weight
- 98.1
Names & synonyms
4-PENTYNOIC ACID6089-09-4DTXSID20209730RefChem:100316DTXCID70132221228-028-0Pent-4-ynoic acidPropargylacetic acid4-pentynoicacidPent-4-yn-1-oic acidMFCD00004407EINECS 228-028-0
Show more names
4-Pentynoicacid,98%TIMTEC-BB SBB009121Pentane-4-ynoic acid4-Pentynoic acid ,95%4-Pentynoic acid, 95&percnt:4-Pentynoic acid, 10 mM in DMSO
BRN 17420474-02-00-01693 (Beilstein Handbook Reference)EN300-115626pent4-ynoic acid4-Pentynoic aPent-4-yn-1-oicacidBB 0260835FT-0619364
Database identifiers
- CAS
6089-09-4- PubChem CID
- 22464
- DTXSID
DTXSID20209730- UNII
- 2WV768V33F
- EC Number
- 228-028-0
- Nikkaji
- J69.139I
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 106
Physicochemical properties
- Melting point
- 54 · 54-57 °C(lit.)
- Boiling point
- 110 °C30 · 110 °C30 mm Hg(lit.)
- Density
- 1.1133 · 1.1133 (rough estimate)
- refractive index
- 1.393 · 1.3930 (estimate)
- Flash point
- 75 °C · 75 °C
- storage temp.
- 2 · 2-8°C
- pka
- 4.3 · 4.30±0.10(Predicted)
- form
- Crystalline Powder or Flakes
- color
- White to beige
- Water Solubility
- Soluble in low polarity organic solvents. Soluble in water.
- Sensitive
- Light & Air Sensitive & Hygroscopic
- BRN
- 1742047 · 1742047
- InChI
- 1S/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7)
- InChIKey
- MLBYLEUJXUBIJJ-UHFFFAOYSA-N
- SMILES
- OC(=O)CCC#C
- LogP
- 0.402 · 0.402 (est)
- CAS DataBase Reference
- 6089 · 6089-09-4(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 3261 · UN 3261 8/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 4751000 · SC4751000
- F
- 8 · 8-10-23
- Hazard Note
- Corrosive
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29161900 · 29161900
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 B · Skin Corr. 1B
- Limited Quantities
- 1 Kg · 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 53 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information4-Pentynoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- F
- 8-10-23
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- rtecs
- SC4751000
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29161900
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Limited Quantities
- 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
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Applications
Uses4-Pentynoic Acid is a hypoglycemic agent shown to increase liver tyrosine aminotransferase and plasma corticosterone while decreasing blood sugar in rats.
Uses4-Pentynoic acid was used:as building block for the synthesis of library of eight sequence-defined model oligomersin one-pot synthesis of the complex polycyclic heterocycles benzo[4,5]imidazo[1,2-c]pyrrolo[1,2-a]quinazolinone derivativesin the synthesis of various allenenols lactones [5(E)-(2-allenylidene)-tetrahydro-2-furanones]in the synthesis of a cyctotoxic macrolide by ring-closing metathesis of a bis acetylene
General Description4-Pentynoic acid undergoes copper-catalyzed intramolecular cyclizations to form enol lactones. It also reacts with 1-bromo-1-alkynes in the presence of a Pd catalyst to yield biologically active ynenol lactones.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [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]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
南京修合医药科技有限公司19848384152 · [email protected]
上海泰矶林实业有限公司02150630626 17717886015 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
郑州德元凯化工有限公司17837139533 · [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]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
上海有德化工科技有限公司021-37910092 15821801668 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
苏州新瑞生物科技有限公司13401437572 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
湖北魏氏化学试剂股份有限公司17771898297 13125137661 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
山西百利恒康医药科技有限公司19135651983 19135651206 · [email protected]
宁波奕睿生物科技有限公司15221000252 · [email protected]
苏州启航生物科技有限公司18662190603;18151111370 · [email protected]
石家庄州昆医药科技有限公司0311-83784138 18633934202 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
上海纳谦化学科技有限公司13598610367 0373-7129549 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
河南赢创生物科技有限公司15672878902 · [email protected]
上海灏云化工科技有限公司021-68367562 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
上海笛柏生物科技有限公司400-008-9730,021-54359730 400-008-9730 · [email protected]
重庆星灿医药科技有限公司13594048950 19923294409 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
陕西缔都医药化工有限公司+86-29-87569262 +86-15003564040 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
盘锦研峰科技有限公司400-1062016 18612996721 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
南京思凯化工有限公司15105140861 · [email protected]
Related reactions
121 records
Linked notes
Loading…