n-Heneicosane

n-Heneicosane
Compound Structure:
Synonyms: Henicosane; HENEICOSANE; n-Heneicosane; Eicosane, methyl-; henicosan; (S)-(-)-2,2'-Bis(diphenylphosphino)-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl (R)-H8-BINAP
Compound ID: NMPC-1309
PubChem ID:

12403

Molecular Formula: C21H44
Canonical SMILES: CCCCCCCCCCCCCCCCCCCCC
InChIKey: FNAZRRHPUDJQCJ-UHFFFAOYSA-N
About the compound:

Henicosane is an alkane that has 21 carbons and a straight-chain structure. It has been isolated from plants like Periplocalaevigata and Carthamustinctorius. It has a role as a pheromone, a plant metabolite and a volatile oil componen

GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 94 of 96 companies (only ~ 2.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

First Aid

1. Eyes:

• Check for and remove contact lenses.

• Flush the eyes with water or saline for 20-30 minutes while contacting medical help.

• Avoid applying any ointments, oils, or medications without a physician’s instructions.

• Transport the victim to a hospital immediately, even without visible symptoms.

2. Skin:

• Rinse affected skin with water immediately, while removing all contaminated clothing.

• Wash the skin thoroughly with soap and water.

• If symptoms like redness or irritation appear, contact a physician and prepare for hospital transport.

3. Inhalation:

• Leave the contaminated area immediately and breathe fresh air.

• If respiratory symptoms develop, seek medical attention.

• Rescuers should use adequate respiratory protection, ideally a Self-Contained Breathing Apparatus (SCBA), or otherwise the highest available level of protection.

4. Ingestion:

• Do not induce vomiting.

• If the victim is conscious and not convulsing, give water to dilute the chemical and contact medical services immediately.

• If the victim is convulsing or unconscious, keep the airway open, position them with the head lower than the body, and do not administer anything by mouth.

• Transport the victim to a hospital immediately (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

Computed Properties

Property Name

Property Value

Molecular Weight

296.6 g/mol

XLogP3

11

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

0

Rotatable Bond Count

18

Exact Mass

296.344301404 g/mol

Monoisotopic Mass

296.344301404 g/mol

Topological Polar Surface Area

0Ų

Heavy Atom Count

21

Formal Charge

0

Complexity

143

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

Crystals

Boiling Point

359 °C

Melting Point

40.4 °C

Solubility 

Slightly soluble in ethanol; soluble in petroleum ether

Vapor Pressure

8.73X10-5 mm Hg at 25 °C (extrapolated)

Source: PubChem                        

Source Species: Azanza garckeana
Eucalyptus cloeziana
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