Methyl 3-hydroxyadamantane-1-carboxylate

HCID 144304

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Basic information

CAS: 68435-07-4
Standard SMILES: COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: BEBYNYCNFDDIFE-UHFFFAOYSA-N
Molecular formula: C12H18O3
Average molar mass: 210.27 g/mol
Monoisotopic mass: 210.12559443

Names & identifiers

Preferred name: Methyl 3-hydroxyadamantane-1-carboxylate
IUPAC: methyl 3-hydroxyadamantane-1-carboxylate
English name: NIST68435-07-4
Molecular formula: C12H18O3
Molecular weight: 210.27

Names & synonyms

methyl 3-hydroxyadamantane-1-carboxylate68435-07-4Methyl 3-hydroxy-1-adamantanecarboxylateMFCD01838249ChemDiv1_019054Methyl 3-hydroxyadamantancarboxylate1-methoxycarbonyl-3-hydroxyadamantaneMethyl3-hydroxyadamantane-1-carboxylateOprea1_570507SCHEMBL2537545SCHEMBL56084391-methoxycarbonyl-3-adamantanol

Show more names

NIST68435-07-4Cefaclor Impurity 44methyl 3-hydroxytricyclo[3.3.1.1~3,7~]decane-1-carboxylateTricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-hydroxy-, methyl ester

HMS641C02DTXSID60988052BEBYNYCNFDDIFE-UHFFFAOYSA-NTricyclo(3.3.1.13,7)decane-3-ol-1-carboxylic acid, methyl esterAKOS001592618AKOS0168456313-Hydroxy-1-Methoxycarbonyl AdaMantaneAS-8105

Database identifiers

CAS: 68435-07-4
PubChem CID: 144304
DTXSID: DTXSID60988052

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 296

Physicochemical properties

Boiling point: 295 ℃ · 295℃
Density: 1.285 · 1.285
refractive index: 1.4675 · 1.4675
Flash point: 120 ℃ · 120℃
storage temp.: 2 · 2-8°C
pka: 14.8 · 14.80±0.40(Predicted)
InChI: InChI=1S/C12H18O3/c1-15-10(13)11-3-8-2-9(4-11)6-12(14,5-8)7-11/h8-9,14H,2-7H2,1H3
InChIKey: BEBYNYCNFDDIFE-UHFFFAOYSA-N
SMILES: C12(C(OC)=O)CC3CC(CC(O)(C3)C1)C2
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317-H319
Precautionary statements: 280 · P280-P305+P351+P338
HS Code: 2918199890 · 2918199890