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502-47-6

502-47-6 structural image
Product Name: CITRONELLIC ACID
Formula: C10H18O2
Synonyms: 3,7-Dimethyl-6-octenoic acid
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Liquid; [Sigma-Aldrich MSDS]
Boiling Point 121.00 to 122.00 °C. @ 1.00 mm Hg
Melting Point 257 °C
Solubility slightly
Density 0.920-0.926 (20°)
Refractive Index 1.455-1.462
Kovats Retention Index 1287 1305 1300
Chemical Classes Other Classes -> Organic Acids

SAFETY INFORMATION

Signal word Danger
Pictogram(s)

Skull and Crossbones
Acute Toxicity
GHS06
GHS Hazard Statements H311:Acute toxicity,dermal
H315:Skin corrosion/irritation
Precautionary Statement Codes P280:Wear protective gloves/protective clothing/eye protection/face protection.

COMPUTED DESCRIPTORS

Molecular Weight 170.25 g/mol
XLogP3 3
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 5
Exact Mass 170.130679813 g/mol
Monoisotopic Mass 170.130679813 g/mol
Topological Polar Surface Area 37.3 Ų
Heavy Atom Count 12
Formal Charge 0
Complexity 167
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 1
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Citronellic acid is a monounsaturated fatty acid that is oct-6-enoic acid carrying methyl groups at positions 3 and 7. It has a role as a plant metabolite and a flavouring agent. It is a monoterpenoid, a medium-chain fatty acid and a monounsaturated fatty acid. It is functionally related to a citronellal.