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18829-55-5

18829-55-5 structural image
Product Name: trans-2-Heptenal
Formula: C7H12O
Synonyms: (E)-2-Heptenal
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Clear light yellow liquid; [Sigma-Aldrich MSDS]
Boiling Point 90.00 to 91.00 °C. @ 50.00 mm Hg
Solubility slightly
Density 0.857-0.863
Refractive Index 1.428-1.434
Kovats Retention Index 942 926 927 931 930 930 937 923 931 932 930 927 929 941 941 934 934 931 929 931 934 924 927 927 927 927 927 927 931 932 927 928 929
Chemical Classes Other Classes -> Aldehydes

SAFETY INFORMATION

Signal word Danger
Pictogram(s)

Flame
Flammables
GHS02

Skull and Crossbones
Acute Toxicity
GHS06
GHS Hazard Statements H226:Flammable liquids
H311:Acute toxicity,dermal
H317:Sensitisation, Skin
Precautionary Statement Codes P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P233:Keep container tightly closed.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.

COMPUTED DESCRIPTORS

Molecular Weight 112.17 g/mol
XLogP3 2.1
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 1
Rotatable Bond Count 4
Exact Mass 112.088815002 g/mol
Monoisotopic Mass 112.088815002 g/mol
Topological Polar Surface Area 17.1 Ų
Heavy Atom Count 8
Formal Charge 0
Complexity 74.5
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

(E)-hept-2-enal is a monounsaturated fatty aldehyde that is (2E)-hept-2-ene which is carrying an oxo group at position 1. Found in the peel of Malaysian pink and white pomelo peel and in the scent gland secretion of the rice stink bug Oebalus pugnax. It has a role as a plant metabolite and a uremic toxin. It is an enal, a monounsaturated fatty aldehyde and a medium-chain fatty aldehyde.