Undecanoic acid

Undecanoic acid
Compound Structure:
Synonyms: UNDECANOIC ACID; 112-37-8; Hendecanoic acid; Undecylic acid ;undecanoate
Compound ID: NMPC-1579
PubChem ID:

8180
Molecular Formula: C11H22O2
Canonical SMILES: CCCCCCCCCCC(=O)O
InChIKey: ZDPHROOEEOARMN-UHFFFAOYSA-N
About the compound:

Undecanoic acid is a straight-chain, eleven-carbon saturated medium-chain fatty acid found in body fluids; the most fungitoxic of the C7:0 - C18:0 fatty acid series. It has a role as a human metabolite and an antifungal agent. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an undecanoate. It derives from a hydride of an undecane.

GHS Hazard Statements

• H314 (21.15%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

• H315 (78.85%): Causes skin irritation [Warning Skin corrosion/irritation]

• H318 (21.15%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

• H319 (67.31%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

• H335 (83.17%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

186.29 g/mol

XLogP3

3.7

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

2

Rotatable Bond Count

9

Exact Mass

186.161979940 g/mol

Monoisotopic Mass

186.161979940 g/mol

Topological Polar Surface Area

37.3Ų

Heavy Atom Count

13

Formal Charge

0

Complexity

121

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Undecanoic acid is a white crystalline solid. Insoluble in water. Specific gravity 0.85. Hence floats on water.

Boiling Point

442.2 °F at 160 mmHg (USCG, 1999)

Melting Point

28.6 °C

Density

0.9948 (20°/20°)

Solubility 

Insoluble in water; very soluble in alcohol, chloroform, acetone

Source:PubChem
Source Species: Adenodolichos paniculatus,
Rauvolfia vomitoria
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