ethyl (4E)-oct-4-enoate

• ChemBase ID: 147181
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CCC/C=C/CCC(=O)OCC
• Canonical SMILES: CCC/C=C/CCC(=O)OCC
• InChI: InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+
• InChIKey: WRUZCQAJIHSQPL-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (4E)-oct-4-enoate
• IUPAC Traditional name: ethyl (4E)-oct-4-enoate
• Synonyms: Ethyl trans-4-octenoate; 反式-4-辛烯酸乙酯

Database IDs

• CAS Number: 78989-37-4
• EC Number: 279-035-0
• MDL Number: MFCD00015573
• PubChem SID: 24902106; 162241372
• PubChem CID: 5352799

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8408139
• LogD (pH = 7.4): 2.8408139
• Log P: 2.8408139
• Molar Refractivity: 50.9099 cm^3
• Polarizability: 19.670214 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150 °C/11 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 0.878 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Pharmacology Properties

• Allergens: no known allergens, no known allergens

Product Information

• Purity: ≥98%
• Grade: Kosher; NI
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Empirical Formula (Hill Notation): C10H18O2

DETAILS

Sigma Aldrich - W526304

Packaging
1 sample in glass bottle