2-Adamantanecarboxylic acid

HCID 303802

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 15897-81-1
Standard SMILES: O=C(O)C1C2CC3CC(C2)CC1C3
InChIKey: UNGMXQVELCJRIH-UHFFFAOYSA-N
Molecular formula: C11H16O2
Average molar mass: 180.24 g/mol
Monoisotopic mass: 180.11502975

Names & identifiers

Preferred name: 2-Adamantanecarboxylic acid
IUPAC: adamantane-2-carboxylic acid
English name: 2-Adamantanecarboxylic acid
Molecular formula: C11H16O2
Molecular weight: 180.24

Names & synonyms

15897-81-12-Adamantanecarboxylic acidRefChem:462880822-627-6Adamantane-2-carboxylic acidTricyclo[3.3.1.13,7]decane-2-carboxylic acidMFCD02738135Admantane-2-carboxylic acidAdamantane-2-carboxylicacid2-adamantanecarboxylate2-adamantyl carboxylic acid2-adamantane carboxylic acid

Show more names

24. 2-adamantanecarboxylic acidAdamantane-2-carboxylic acid,95%

Oprea1_327580SCHEMBL160953SCHEMBL384602F1928-0025SCHEMBL7401851SCHEMBL7978669SCHEMBL16698251SCHEMBL19859959

Database identifiers

CAS: 15897-81-1
PubChem CID: 303802
EC Number: 822-627-6
Nikkaji: J82.460G

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 218

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

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2A (50%)；STOT SE 3 (50%)

Safety data

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