Bicyclo(3.3.1)nonane-3-carboxylic acid
Basic information
- CAS
6221-62-1- Standard SMILES
O=C(O)C1CC2CCCC(C2)C1- InChIKey
XJKUZAYHWMSZNC-UHFFFAOYSA-N- Molecular formula
- C10H16O2
- Average molar mass
- 168.23 g/mol
- Monoisotopic mass
- 168.11502975
Names & identifiers
- Preferred name
- Bicyclo(3.3.1)nonane-3-carboxylic acid
- IUPAC
- bicyclo[3.3.1]nonane-3-carboxylic acid
- English name
- (1β,3α,5β)-Bicyclo[3.3.1]nonane-3-carboxylic acid
- Molecular formula
- C10H16O2
- Molecular weight
- 168.23
Names & synonyms
Bicyclo[3.3.1]nonane-3-carboxylic acid6221-62-1DTXSID60339626Bicyclo(3.3.1)nonane-3-carboxylic acidRefChem:329372DTXCID00290707Endo-bicyclo[3.3.1]nonan-3-carboxylic acidSCHEMBL853292XJKUZAYHWMSZNC-UHFFFAOYSA-NGAA22162UAA48916UAA48918
Show more names
exo-[3.3.1]nona-ne-3-carboxy-lic acid(1β,3α,5β)-Bicyclo[3.3.1]nonane-3-carboxylic acid
MFCD30339401AKOS004120321AKOS022637728AT21609Bicyclo[3.3.1]nonane-3-carboxylicacidDB-360180CS-0291191EN300-88499
Database identifiers
- CAS
6221-62-1- PubChem CID
- 557345
- DTXSID
DTXSID60339626- Nikkaji
- J232A
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 176
Physicochemical properties
- Melting point
- 122 · 122-126 °C
- Boiling point
- 284.2 · 284.2±8.0 °C(Predicted)
- Density
- 1.099 · 1.099±0.06 g/cm3(Predicted)
- pka
- 4.81 · 4.81±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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