Basic information
- Standard SMILES
O=C(O)C1CCOCC1- InChIKey
AVPKHOTUOHDTLW-UHFFFAOYSA-N- Molecular formula
- C6H10O3
- Average molar mass
- 130.14 g/mol
- Monoisotopic mass
- 130.06299418
Names & identifiers
- Preferred name
- Oxane-4-carboxylic acid
- IUPAC
- oxane-4-carboxylic acid
- English name
- Tetrahydro-2H-pyran-4-carboxylic acid
- Molecular formula
- C6H10O3
- Molecular weight
- 130.14
Names & synonyms
5337-03-1oxane-4-carboxylic acidDTXSID30968003RefChem:857069DTXCID801395595633-404-6Tetrahydro-2H-pyran-4-carboxylic acidTetrahydropyran-4-carboxylic acidTetrahydropyran-4-yl-carboxylic acidTetrahydro-pyran-4-carboxylic acidMFCD000310162H-Pyran-4-carboxylic acid, tetrahydro-
Show more names
CHEMBRDG-BB 4004296ASINEX-REAG BAS 06502515Tetrahydropyran-4-carboxyL4-Carboxytetrahydro-2H-pyranTetrahydropyran-4-carboxylicAci4-Tetrahydropyran carboxylic acidTetrahydropyrano-4-carboxylic acidTerahydropyran-4-yl-carboxylic acid
5537-03-1NSC-4033,4,5,6-Tetrahydro-2H-pyran-4-carboxylic acidtetrahydropyran-4-ylcarboxylic acid2H-3,4,5,6-tetrahydropyran-4-carboxylic acidTetrahydropyran-4-yl-carboxylicacid6SE9AE7LDESCHEMBL9386
Database identifiers
- CAS
5337-03-1- PubChem CID
- 219302
- DTXSID
DTXSID30968003- UNII
- 6SE9AE7LDE
- EC Number
- 633-404-6
- Nikkaji
- J967.126I
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 105
Physicochemical properties
- Melting point
- 87 °C · 87 °C
- Boiling point
- 114 · 114-146°C 11mm
- Density
- 1.1066 · 1.1066 (rough estimate)
- refractive index
- 1.4315 · 1.4315 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- Solid
- pka
- 4.43 · 4.43±0.20(Predicted)
- color
- White to off-white
- InChI
- InChI=1S/C6H10O3/c7-6(8)5-1-3-9-4-2-5/h5H,1-4H2,(H,7,8)
- InChIKey
- AVPKHOTUOHDTLW-UHFFFAOYSA-N
- SMILES
- C1OCCC(C(O)=O)C1
- CAS DataBase Reference
- 5337 · 5337-03-1(CAS DataBase Reference)
- FDA UNII
- 6 SE9AE7LDE · 6SE9AE7LDE
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-41-37/38-22-20/21/22
- Safety Statements
- 26 · 26-36/37/39-22-39-24/25
- RIDADR
- 2811 · 2811
- HazardClass
- IRRITANT
- HS Code
- 29339900 · 29339900
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 46 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (89.1%)
Safety data
- ridadr
- 2811
- hs_code
- 29339900
- risk_code
- 36/37/38-41-37/38-22-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39-22-39-24/25
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
UsesTetrahydropyran-4-yl-carboxylic acid is a biochemical reagent that can be used as a biological material or organic compound for life science related research.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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