(hex-5-en-1-yl)boronic acid

• ChemBase ID: 140890
• Molecular Formular: C6H13BO2
• Molecular Mass: 127.97722
• Monoisotopic Mass: 128.10086006
• SMILES: B(CCCCC=C)(O)O
• Canonical SMILES: C=CCCCCB(O)O
• InChI: InChI=1S/C6H13BO2/c1-2-3-4-5-6-7(8)9/h2,8-9H,1,3-6H2
• InChIKey: JXFKAWIGNACKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (hex-5-en-1-yl)boronic acid
• IUPAC Traditional name: hex-5-en-1-ylboronic acid
• Synonyms: Hex-5-enylboronic acid; 5-Hexenylboronic acid; 5-己烯基硼酸

Database IDs

• CAS Number: 1072952-16-9
• MDL Number: MFCD10567048
• PubChem SID: 162235128
• PubChem CID: 46739071

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7484
• LogD (pH = 7.4): 1.7484
• Log P: 1.7484
• Molar Refractivity: 33.9576 cm^3
• Polarizability: 14.76328 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-73 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C6H13BO2

DETAILS

Sigma Aldrich - 694991

General description
may contain varying amounts of anhydride
Packaging
1, 5 g in glass bottle