1-Adamantanecarboxylic acid

C11H16O2CAS 828-51-3180.25 g/mol

Open in Covalent MOL file
OHO
Carboxylic acid

Properties

Molecular formula
C11H16O2
Molar mass
180.25 g/mol
Exact mass
180.1150 Da
Melting point
181 °C
logP
2.29Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 14 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number
828-51-3
SMILES
O=C(O)C12CC3CC(CC(C3)C1)C2
InChIKey
JIMXXGFJRDUSRO-UHFFFAOYSA-N
InChI
InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Tricyclo[3.3.1.13,7]decane-1-carboxylic acid
  • Adamantoic acid
  • 1-Carboxyadamantane
  • 1-Adamantane-1-carboxylic acid
  • NSC 94182
  • 1-Adamantylcarboxylic acid

Reactions

Work with 1-Adamantanecarboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3-Adamantanedicarboxylic acid39269-10-875 % similar 3-Hydroxyadamantane-1-carboxylic acid42711-75-162 % similar 3-Bromoadamantane-1-carboxylic acid21816-08-060 % similar 3-Chloroadamantane-1-carboxylic acid34859-74-060 % similar Hexahydro-2,5-methanopentalene-3a(1H)-carboxylic acid16200-53-659 % similar 1,3,5,7-Adamantanetetracarboxylic acid100884-80-852 % similar Bicyclo(1.1.1)pentane-1,3-dicarboxylic acid56842-95-652 % similar Bicyclo[2.2.2]octane-1,4-dicarboxylic acid711-02-452 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Butylated hydroxyanisole121-00-6 (±)-Dihydroactinidiolide15356-74-8 Dihydroactinidiolide17092-92-1 Butylated hydroxyanisole25013-16-5 Olivetol500-66-3 (2E,4E,6Z)-Methyl deca-2,4,6-trienoate51544-64-0 4-Methoxybenzenebutanol52244-70-9 4-Butoxybenzenemethanol6214-45-5

Elsewhere

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