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1871-67-6

1871-67-6 structural image
Product Name: TRANS-2-OCTENOIC ACID
Formula: C8H14O2
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Liquid
Boiling Point 139.00 to 141.00 °C. @ 13.00 mm Hg
Melting Point 5 - 6 °C
Solubility slightly
Density 0.935-0.941
LogP 2.9
Refractive Index 1.458-1.462
Collision Cross Section 141.13 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]
Kovats Retention Index 1245 1209.5

SAFETY INFORMATION

Signal word Danger
Pictogram(s)

Corrosion
Corrosives
GHS05
GHS Hazard Statements H314:Skin corrosion/irritation
Precautionary Statement Codes P280:Wear protective gloves/protective clothing/eye protection/face protection.
P363:Wash contaminated clothing before reuse.
P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P405:Store locked up.

COMPUTED DESCRIPTORS

Molecular Weight 142.20 g/mol
XLogP3 2.7
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 5
Exact Mass 142.099379685 g/mol
Monoisotopic Mass 142.099379685 g/mol
Topological Polar Surface Area 37.3 Ų
Heavy Atom Count 10
Formal Charge 0
Complexity 116
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 1
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

(2E)-oct-2-enoic acid is an olefinic fatty acid that is octanoic acid carrying a double bond at position 2 (the 2E-isomer). It has a role as an animal metabolite. It is a medium-chain fatty acid, a monounsaturated fatty acid, a straight-chain fatty acid and an olefinic fatty acid. It is a conjugate acid of a (2E)-oct-2-enoate.