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3796-70-1

3796-70-1 structural image
Product Name: Geranylacetone
Formula: C13H22O
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Clear colorless liquid; [Sigma-Aldrich MSDS]
Solubility slightly soluble in water; soluble in oil
Density 0.861-0.873
Refractive Index 1.462-1.472
Kovats Retention Index 1426 1426 1427 1428 1443 1430 1430 1426 1421.5 1423 1427.1 1434 1434 1428 1422 1425 1428 1447 1435 1430 1428 1428 1431 1434 1426 1429 1430 1429 1431 1437 1420 1420 1430 1446 1430 1430 1428 1445 1422 1455 1455 1455 1428 1426 1428 1423 1452 1431 1433 1432 1430 1429 1430 1429 1429 1427 1431 1430 1422 1425 1428 1432 1434 1430 1431 1431 1429 1431 1426 1426 1429 1429 1427
Chemical Classes Other Classes -> Aliphatic Ketones, Other

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 194.31 g/mol
XLogP3 3.7
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 1
Rotatable Bond Count 6
Exact Mass 194.167065321 g/mol
Monoisotopic Mass 194.167065321 g/mol
Topological Polar Surface Area 17.1 Ų
Heavy Atom Count 14
Formal Charge 0
Complexity 230
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

Geranyl acetone is a monoterpene ketone in which an (E)-geranyl group is bonded to one of the alpha-methyls of acetone. It is a component of essential oils from various plants including Nelumbo nucifera. It has a role as a flavouring agent, a fragrance, a volatile oil component and a plant metabolite. It contains a geranyl group.