Tricyclo(3.3.1.13,7)decane-1-carboxylic acid, methyl ester

HCID 136553

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Basic information

CAS: 711-01-3
Standard SMILES: COC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: CLYOOVNORYNXMD-UHFFFAOYSA-N
Molecular formula: C12H18O2
Average molar mass: 194.27 g/mol
Monoisotopic mass: 194.13067982

Names & identifiers

Preferred name: Tricyclo(3.3.1.13,7)decane-1-carboxylic acid, methyl ester
IUPAC: methyl adamantane-1-carboxylate
English name: Adamantane-1-carboxylic acid methyl ester
Molecular formula: C12H18O2
Molecular weight: 194.27

Names & synonyms

711-01-3Tricyclo(3.3.1.13,7)decane-1-carboxylic acid, methyl esterTricyclo[3.3.1.13,7]decane-1-carboxylic acid, methyl esterDTXSID80221317RefChem:385993DTXCID80143808methyl adamantane-1-carboxylateAdamantane-1-Carboxylic Acid Methyl Ester1-Adamantanecarboxylic Acid Methyl EsterMethyl 1-AdamantanecarboxylateMFCD01838519methyladamantane-1-carboxylate

Show more names

AKOS BC-0473RARECHEM AQ TC 1002LABOTEST-BB LT000078341-Adamantoic acid methylMethyl 1-AdamantylformateMethyl 1-Adamantylcarboxylate

1-Adamantanecarboxylic acid, methyl ester(3r,5r,7r)-methyl adamantane-1-carboxylatemethyl adamantanecarboxylatemethyl (3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decane-1-carboxylate1-Carbomethoxyadamantane1-(Methoxycarbonyl)adamantaneTricyclo[3.3.1.13,7]decane-1-carboxylic Acid Methyl Ester1-methoxycarbonyladamantane

Database identifiers

CAS: 711-01-3
PubChem CID: 136553
DTXSID: DTXSID80221317
Nikkaji: J47.327H

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 228

Physicochemical properties

Melting point: 35 to · 35.0 to 39.0 °C
Boiling point: 79 °C/1mmHg · 79°C/1mmHg(lit.)
Density: 1.13 · 1.130±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Chloroform, Dichloromethane, Ethyl Acetate
form: Solid
color: Off-White
InChI: InChI=1S/C12H18O2/c1-14-11(13)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3
InChIKey: CLYOOVNORYNXMD-UHFFFAOYSA-N
SMILES: C12(C(OC)=O)CC3CC(CC(C3)C1)C2
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
WGK Germany: 3 · WGK 3
HS Code: 2902190000 · 2902190000
Storage Class: 11 · 11 - Combustible Solids