Basic information
- CAS
5963-77-9- Standard SMILES
CCC#CC(=O)O- InChIKey
MINRDQDGBLQBGD-UHFFFAOYSA-N- Molecular formula
- C5H6O2
- Average molar mass
- 98.1 g/mol
- Monoisotopic mass
- 98.03677943
Names & identifiers
- Preferred name
- 2-Pentynoic acid
- IUPAC
- pent-2-ynoic acid
- English name
- 2-PENTYNOIC ACID
- Molecular formula
- C5H6O2
- Molecular weight
- 98.1
Names & synonyms
2-PENTYNOIC ACIDDTXSID70314888RefChem:477896DTXCID30266011626-205-0pent-2-ynoic acid5963-77-9Pentynoic acidMFCD00014370pent-2-ynoicacidNSC2895672-Pentynoic acid, 97%
Show more names
2-Pentynoic acid 97%ethylacetylene carboxylic acid2-PENTYNOIC ACID, 98%2-PENTYNOIC ACID, 98%2-PENTYNOIC ACID, 98%2-PENTYNOIC ACID, 98%
2-PentynoicacidAKOS006376608CS-W013726NSC-289567AS-56922SY152565BCP30555FT-0691828
Database identifiers
- CAS
5963-77-9- PubChem CID
- 324379
- DTXSID
DTXSID70314888- EC Number
- 626-205-0
- Nikkaji
- J3.412.059E
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 124
Physicochemical properties
- Melting point
- 47 · 47-53 °C
- Boiling point
- 125 °C · 125°C 30mm
- Density
- 1.1133 · 1.1133 (rough estimate)
- refractive index
- 1.4619 · 1.4619
- Flash point
- 96 °C · 96 °C
- storage temp.
- 2 · 2-8°C
- form
- Solid
- pka
- 2.7 · 2.70±0.10(Predicted)
- Appearance
- White to yellow Solid
- InChI
- InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2H2,1H3,(H,6,7)
- InChIKey
- MINRDQDGBLQBGD-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C#CCC
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.6%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 1
- ridadr
- 3261
- hs_code
- 29161900
- risk_code
- 34-36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36/37/39-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-Pentynoic Acid is a chemical reagent used in the preparation of various organic molecule. Used in the stereoselective synthesis of vinylstannanes. In addition, it is used in the synthesis of spiroindolines derivatives.
Upstream & downstream products
Downstream products
Suppliers66 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]
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
陕西格列弗生物科技研究有限责任公司13892423764 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Related reactions
3 records
Compound notes
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