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Tricyclo[3.3.1.13,7]decane-1-carboxylicacid(CAS No. 828-51-3)

Tricyclo[3.3.1.13,7]decane-1-carboxylicacid C11H16O2 (cas 828-51-3) Molecular Structure

828-51-3 Structure

Identification and Related Records

【Name】
Tricyclo[3.3.1.13,7]decane-1-carboxylicacid
【Iupac name】
adamantane-1-carboxylic acid
【CAS Registry number】
828-51-3
【Synonyms】
1-Adamantanecarboxylicacid (6CI,7CI,8CI)
1-Adamantane-1-carboxylic acid
1-Carboxyadamantane
Adamantoic acid
1-Admantane carboxylic acid
【EINECS(EC#)】
212-584-6
【Molecular Formula】
C11H16O2 (Products with the same molecular formula)
【Molecular Weight】
180.25
【Inchi】
InChI=1/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
【InChIKey】
JIMXXGFJRDUSRO-UHFFFAOYSA-N
【Canonical SMILES】
C1C2CC3CC1CC(C2)(C3)C(=O)O
【MOL File】
828-51-3.mol

Chemical and Physical Properties

【Appearance】
white crystalline powder
【Density】
1.23 g/cm3
【Melting Point】
172-176℃
【Boiling Point】
304.7 °C at 760 mmHg
【Flash Point】
142 °C
【Water】
insoluble
【Solubilities】
insoluble
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29162000
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:180.24354 [g/mol]
Molecular Formula:C11H16O2
XLogP3:2.6
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:1
Exact Mass:180.11503
MonoIsotopic Mass:180.11503
Topological Polar Surface Area:37.3
Heavy Atom Count:13
Formal Charge:0
Complexity:216
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Anion Count:1
Feature 3D Ring Count:4
Effective Rotor Count:2.2
Conformer Sampling RMSD:0.6
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
S24/25
【Hazard Note】

Irritant

Supplier Location

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Preparation Products

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