(2Z,4Z)-hexa-2,4-diene-1,6-diol

• ChemBase ID: 142592
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C(O)/C=C\C=C/CO
• Canonical SMILES: OC/C=C\C=C/CO
• InChI: InChI=1S/C6H10O2/c7-5-3-1-2-4-6-8/h1-4,7-8H,5-6H2/b3-1-,4-2-
• InChIKey: UALGDSCLDIEGCQ-CCAGOZQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z,4Z)-hexa-2,4-diene-1,6-diol
• IUPAC Traditional name: (2Z,4Z)-hexa-2,4-diene-1,6-diol
• Synonyms: cis,cis-Muconic alcohol; (2Z,4Z)-Hexa-2,4-diene-1,6-diol; cis,cis-2,4-Hexadiene-1,6-diol; (2Z,4Z)-己-2,4-二烯-1,6-二醇; 顺,顺-2,4-己二烯-1,6-二醇

Database IDs

• CAS Number: 63621-96-5
• MDL Number: MFCD10566029
• Beilstein Number: 5726151
• PubChem SID: 162236819
• PubChem CID: 55251671

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.15424773
• Log P: -0.15424773
• Molar Refractivity: 35.1908 cm^3
• Polarizability: 12.537006 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.905161
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.15424773

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C6H10O2

DETAILS

Sigma Aldrich - 711578

Packaging
5 g in glass bottle