Decahydronaphthalene-4a-carboxylic acid
Basic information
- CAS
2543-75-1- Standard SMILES
O=C(O)C12CCCCC1CCCC2- InChIKey
VAMBVWHKUJPMEB-UHFFFAOYSA-N- Molecular formula
- C11H18O2
- Average molar mass
- 182.26 g/mol
- Monoisotopic mass
- 182.13067981
Names & identifiers
- Preferred name
- Decahydronaphthalene-4a-carboxylic acid
- IUPAC
- 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid
- English name
- CIS-OCTAHYDRO-4A(2H)-NAPHTHALENECARBOXYLIC ACID
- Molecular formula
- C11H18O2
- Molecular weight
- 182.26
Names & synonyms
7112-20-1decahydronaphthalene-4a-carboxylic acidRefChem:585328861-995-23021-73-64a(2H)-Naphthalenecarboxylic acid, octahydro-, trans-cis-9-Carboxydecalin4a(2H)-Naphthalenecarboxylic acid, octahydro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acidNSC643018CIS-OCTAHYDRO-4A(2H)-NAPHTHALENECARBOXYLIC ACIDcis-Decalin-9-Carboxylic acid
Show more names
trans-Decalin-9-carboxylic acid2543-75-1octahydro-naphthalene-4a-carboxylic acidOctahydro-4a(2H)-naphthalenecarboxylic acidOctahydronaphthalene-4a(2H)-carboxylic aciddecalin-9-carboxylic aciddecalin-4a-carboxylic acid4a(2H)-Naphthalenecarboxylic acid, octahydro-, cis-
Database identifiers
- CAS
2543-75-1、3021-73-6、7112-20-1- PubChem CID
- 18185
- DTXSID
DTXSID90948285- ChEMBL
CHEMBL2005629- EC Number
- 861-995-2
- Nikkaji
- J141.162D、J141.163B
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- Boiling point
- 309.086 · 309.086±10.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.102 · 1.102±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.747 · 4.747±0.20(predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
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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