oct-1-en-3-yl acetate

• ChemBase ID: 146536
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CCCCCC(C=C)OC(=O)C
• Canonical SMILES: CCCCCC(OC(=O)C)C=C
• InChI: InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3
• InChIKey: DOJDQRFOTHOBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-1-en-3-yl acetate
• IUPAC Traditional name: 1-octen-3-ol, acetate
• Synonyms: Oct-1-en-3-yl acetate; 3-Acetoxy octene; Amy vinyl carbinol acetate; 1-Octen-3-yl acetate; 3-乙酰氧基辛烯; 乙酸戊基乙烯基原酯; 1-辛烯-3-醇乙酸酯

Database IDs

• CAS Number: 2442-10-6
• EC Number: 219-474-7
• MDL Number: MFCD00036568
• PubChem SID: 24901794; 162240730
• PubChem CID: 17121
• FEMA ID: 3582
• Council of Europe Number: 11716
• Flavis Number: 9.281

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9266016
• LogD (pH = 7.4): 2.9266016
• Log P: 2.9266016
• Molar Refractivity: 49.3213 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: 80 °C/15 mmHg(lit.)
• Flash Point: 163.4 °F; 73 °C
• Density: 0.878 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.425(lit.)
• Organoleptic: lavender

Safety Information

• RTECS: RH3320000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95+%
• Grade: Kosher
• Empirical Formula (Hill Notation): C10H18O2

DETAILS

Sigma Aldrich - W358207

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in poly bottle
4 kg in poly drum