4-(3-Hydroxy-3-methylbut-1-yn-1-yl)benzaldehyde

• CAS: 117569-57-0
• Catalog Number: ACM117569570
• Category: Alcohols
• Molecular Weight: 188.22
• Molecular Formula: C₁₂H₈O₄
• Synonyms: TIMTEC-BB SBB010773;4-(3-HYDROXY-3-METHYLBUT-1-YN-1-YL)BENZALDEHYDE;4-(3-HYDROXY-3-METHYL-BUT-1-YNYL)-BENZALDEHYDE
• IUPAC Name: 4-(3-hydroxy-3-methylbut-1-ynyl)benzaldehyde
• Canonical SMILES: CC(C)(C#CC1=CC=C(C=C1)C=O)O
• InChI Key: SLKHCIZTANAAEH-UHFFFAOYSA-N
• Boiling Point: 326.5ºC at 760 mmHg
• Flash Point: 138.6ºC
• Density: 1.12g/cm³
• Exact Mass: 188.08400
• Hazard Statements: H315-H319-H335-H411
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• RIDADR: UN 3334
• Symbol: GHS07

Custom Q&A

What is the molecular formula of the compound with PubChem CID 3157462?

The molecular formula is C12H12O2.

What is the molecular weight of the compound?

The molecular weight is 188.22 g/mol.

What is the IUPAC name of the compound?

The IUPAC name is 4-(3-hydroxy-3-methylbut-1-ynyl)benzaldehyde.

What is the Canonical SMILES of the compound?

The Canonical SMILES is CC(C)(C#CC1=CC=C(C=C1)C=O)O.

How many hydrogen bond donor count does the compound have?

The compound has 1 hydrogen bond donor count.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value is 1.5.

What is the topological polar surface area of the compound?

The topological polar surface area is 37.3 Ų.

How many rotatable bond count does the compound have?

The compound has 3 rotatable bond count.

Is the compound canonicalized?

Yes, the compound is canonicalized.

What is the PubChem release date for the modification of this compound?

The modification was done on November 25, 2023, according to PubChem release 2021.05.07.