chempirical

1-Adamantaneacetic acid

C12H18O2CAS 4942-47-6194.27 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C12H18O2
Molar mass
194.27 g/mol
Exact mass
194.1307 Da
Melting point
133 °C
logP
2.68Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
4942-47-6
SMILES
O=C(O)CC12CC3CC(CC(C3)C1)C2
InChIKey
AOTQGWFNFTVXNQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O2/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)

Weigh it out

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

Names and synonyms

10 names
  • Tricyclo[3.3.1.13,7]decane-1-acetic acid
  • 2-(1-Adamantyl)acetic acid
  • α-(1-Adamantyl)acetic acid
  • 1-(Carboxymethyl)adamantane
  • 1-Adamantylacetic acid
  • Adamantylacetic acid
  • (Adamantan-1-yl)acetic acid
  • NSC 310162
  • (Tricyclo[3.3.1.13,7]dec-1-yl)acetic acid
  • 2-(Adamantan-1-yl)acetic acid

Work with 1-Adamantaneacetic 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

Tricyclo(3.3.1.13,7)dec-1,3-diyldi(acetic acid)17768-28-477 % similar 2-(3-Hydroxyadamantan-1-yl)acetic acid17768-36-465 % similar 1,1-Cyclopentanediacetic acid16713-66-952 % similar Cyclohexanediacetic acid4355-11-750 % similar Adamantan-1-yl-acetic acid hydrazide19026-80-347 % similar 1-(Mercaptomethyl)cyclopropaneacetic acid162515-68-647 % similar 1-Adamantanecarboxylic acid828-51-345 % similar 3,3,3-Trifluoropropionic acid2516-99-644 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Hexylresorcinol136-77-6 1,1-Dimethylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate154970-45-3 4-(Hexyloxy)phenol18979-55-0 [2-(1-Ethoxyethoxy)ethyl]benzene2556-10-7 3,5-Di(propan-2-yl)phenyl hydroperoxide26762-93-6 α1,α1,α4,α4-Tetramethyl-1,4-benzenedimethanol2948-46-1 7,7'-Dioxa-3,3'-bi(bicyclo[4.1.0]heptane)37777-16-5 Sedanolide6415-59-4

Elsewhere

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