Methylester pentanoic acid

Methylester pentanoic acid
Compound Structure:
Synonyms: Methyl pentanoate; Methyl valerate; Valeric acid, methyl ester; Pentanoic acid, methyl ester; Methyl n-valerate; Methyl valerianate; n-Valeric acid methyl ester; Methyl ester of pentanoic acid; Valeric acid-methyl ester.
Compound ID: NMPC-1268
PubChem ID:

12206
Molecular Formula: C6H12O2
Canonical SMILES: CCCCC(=O)OC
InChIKey: HNBDRPTVWVGKBR-UHFFFAOYSA-N
About the compound:

GHS Hazard Statements

H225 (93.88%): Highly Flammable liquid and vapor [Danger Flammable liquids]

First Aid

• If the chemical contacts the eyes, remove contact lenses, flush with water or saline for 20-30 minutes, and transport to a hospital immediately, regardless of symptoms.

• For skin exposure, flood with water, wash with soap, and seek medical help if redness or irritation occurs.

• If inhaled, leave the area, breathe fresh air, use respiratory protection, and seek medical assistance for symptoms.

• If swallowed, do not induce vomiting. Give water if conscious, seek medical advice, and transport to a hospital, avoiding oral intake if convulsing or unconscious due to the risk of aspiration (NTP, 1992).

National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

116.16 g/mol

XLogP3

2

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

2

Rotatable Bond Count

4

Exact Mass

116.083729621 g/mol

Monoisotopic Mass

116.083729621 g/mol

Topological Polar Surface Area

26.3Ų

Heavy Atom Count

8

Formal Charge

0

Complexity

68.9

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

colourless to pale yellow, mobile liquid with a green, apple, pineapple odour

Boiling Point

118.00 to 119.00 °C. @ 760.00 mm Hg

Density

0.883-0.895

Solubility 

soluble in propylene glycol, alcohol, most fixed oils; very slightly soluble in water

Vapor Pressure

63 mmHg at 124 °F ; 262 mmHg at 167 °F; 320 mmHg at 199 °F (NTP, 1992)

Source: PubChem
Source Species: Hibiscus asper
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