1,3-Adamantanedicarboxylic Acid

• CAS: 39269-10-8
• Catalog Number: ACM-MO-39269108
• Category: Micro/NanoElectronics; Dicarboxylic Acid Monomers
• Molecular Weight: 224.26 g/mol
• Molecular Formula: C12H16O4
• Synonyms: 1,3-Dicarboxyadamantane
• IUPAC Name: adamantane-1,3-dicarboxylic acid
• Canonical SMILES: OC(=O)[C@]12C[C@@H]3C[C@H](C1)C[C@@](C3)(C2)C(O)=O
• InChI: InChI=1S/C12H16O4/c13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)
• InChI Key: PAVQGHWQOQZQEH-UHFFFAOYSA-N
• Boiling Point: 380.6±15.0 °C(Predicted)
• Melting Point: 344 °C(dec.)
• Density: 1.461±0.06 g/cm3(Predicted)
• Appearance: White to Light Yellow Powder to Crystal
• Storage: Store under inert gas
• Assay: 98%
• Complexity: 327
• Condition To Avoid: Air Sensitive
• Covalently-Bonded Unit Count: 1
• EC Number: 254-395-1
• Exact Mass: 224.104859g/mol
• Formal Charge: 0
• Hazard Statements: H315 : Causes skin irritation.H319 : Causes serious eye irritation.
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Heavy Atom Count: 16
• MDL Number: MFCD00167790
• Monoisotopic Mass: 224.104859g/mol
• Packaging: 1 g in glass bottle
• Physical State: Solid
• Precautionary Statements: P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.
• Quality Level: 100
• Rotatable Bond Count: 2
• Signal Word: Warning
• XLogP3: 1.1

Custom Q&A

What is the molecular formula of 1,3-Adamantanedicarboxylic acid?

The molecular formula is C12H16O4.

What is the IUPAC name of 1,3-Adamantanedicarboxylic acid?

The IUPAC name is adamantane-1,3-dicarboxylic acid.

What is the InChI of 1,3-Adamantanedicarboxylic acid?

The InChI is InChI=1S/C12H16O4/c13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16).

What is the InChIKey of 1,3-Adamantanedicarboxylic acid?

The InChIKey is PAVQGHWQOQZQEH-UHFFFAOYSA-N.

What is the canonical SMILES of 1,3-Adamantanedicarboxylic acid?

The canonical SMILES is C1C2CC3(CC1CC(C2)(C3)C(=O)O).

What is the CAS number of 1,3-Adamantanedicarboxylic acid?

The CAS number is 39269-10-8.

What is the European Community (EC) number of 1,3-Adamantanedicarboxylic acid?

The European Community (EC) number is 254-395-1.

What is the molecular weight of 1,3-Adamantanedicarboxylic acid?

The molecular weight is 224.25 g/mol.

What is the XLogP3-AA value of 1,3-Adamantanedicarboxylic acid?

The XLogP3-AA value is 1.1.

How many hydrogen bond donor counts does 1,3-Adamantanedicarboxylic acid have?

It has 2 hydrogen bond donor counts.