1-Adamantanecarboxylic acid
Basic information
- CAS
15897-81-1- Standard SMILES
O=C(O)C12CC3CC(CC(C3)C1)C2- InChIKey
JIMXXGFJRDUSRO-UHFFFAOYSA-N- Molecular formula
- C11H16O2
- Average molar mass
- 180.24 g/mol
- Monoisotopic mass
- 180.11502975
Names & identifiers
- Preferred name
- 1-Adamantanecarboxylic acid
- IUPAC
- adamantane-1-carboxylic acid
- English name
- 2-Adamantanecarboxylic acid
- Molecular formula
- C11H16O2
- Molecular weight
- 180.24
Names & synonyms
1-Adamantanecarboxylic acid828-51-3Adamantoic acidAdamantanecarboxylic acidRefChem:552944DTXCID101505931DTXSID901020894212-584-6Adamantane-1-carboxylic acid1-Carboxyadamantane3-ADAMANTANECARBOXYLIC ACID1-adamantyl carboxylic acid
Show more names
Adamantane-2-carboxylic acid2-adamantanecarboxylate2-Adamantanecarboxylic acidAdmantane-2-carboxylic acid24. 2-adamantanecarboxylic acidAdamantane-2-carboxylic acid,95%Tricyclo[3.3.1.13,7]decane-2-carboxylic acid
1-adamantane carboxylic acid1-Adamantoic AcidMFCD000747201-Adamantane-1-carboxylic acidadamantane carboxylic acidtricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid(3r,5r,7r)-adamantane-1-carboxylic acidCHEMBL170568
Database identifiers
- CAS
15897-81-1、828-51-3- PubChem CID
- 13235
- DTXSID
DTXSID40870784- ChEMBL
CHEMBL170568、CHEMBL5186120- EC Number
- 212-584-6
- Nikkaji
- J108B
Properties
Computed structural properties
- XLogP
- 2.6
- 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
- 216
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Organic Acids
Physical DescriptionWhite powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 143 · 143-144.6 °C
- Boiling point
- 297.1 · 297.1±8.0 °C(Predicted)
- Density
- 1.188 · 1.188±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.73 · 4.73±0.20(Predicted)
- Appearance
- Off-white to light yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- HS Code
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
H302 (28.6%): 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 14 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
REACH registered substance: Tricyclo(3.3.1.1'3,7)decane-1-carboxylic acid (EC: 212-584-6)
Tricyclo3.3.1.13,7decane-1-carboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal lethal-dose (mouse) >600 mg/kg; Causes anticonvulsant behavior in lethal-dose studies of mice (route unreported); [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (28.6%)
Safety data
- hs_code
- 2916209090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
144 records
Compound notes
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