octanal

octanal
Compound Structure:
Synonyms: Octanal; Caprylaldehyde; Caprylic aldehyde; n-Octanal; 1-octanal; n-Octyl aldehyde; n-Octaldehyde; n-Caprylaldehyde; Octanaldehyde; Octyl aldehyde; n-Octylal; Aldehyde C-8; Octanoic aldehyde; C-8 aldehyde; Octaldehyde; n-Octanaldehyde; 1-Octylaldehyde
Compound ID: NMPC-1353
PubChem ID:

454
Molecular Formula: C8H16O
Canonical SMILES: CCCCCCCC=O
InChIKey: NUJGJRNETVAIRJ-UHFFFAOYSA-N
About the compound:

N-octylaldehyde is a colorless liquids with a strong fruity odor. Less dense than water and insoluble in water. Flash points 125 °F. Used in making perfumes and flavorings. Octanal is a saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid). It has a role as a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde

GHS Hazard Statements

• H226 (93.18%): Flammable liquid and vapor [Warning Flammable liquids]

• H315 (97.41%): Causes skin irritation [Warning Skin corrosion/irritation]

• H319 (97.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

• H411 (81.08%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

• H412 (16.17%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

First Aid

INHALATION: Remove victim to fresh air; give oxygen if breathing is difficult.

EYES: Irrigate immediately for 15 min. with water, lifting lids occasionally.

SKIN: Flush with water; wash with soap and water. (USCG, 1999)

U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

128.21 g/mol

XLogP3-AA

2.7

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

6

Exact Mass

128.120115130 g/mol

Monoisotopic Mass

128.120115130 g/mol

Topological Polar Surface Area

17.1Ų

Heavy Atom Count

9

Formal Charge

0

Complexity

59.6

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

N-octylaldehyde is a colorless liquids with a strong fruity odor. Less dense than water and insoluble in water. Flash points 125 °F. Used in making perfumes and flavorings.

Boiling Point

171 °C

Melting Point

-23 °C

Density

0.8211 g/cu cm at 20 °C

Solubility 

soluble in alcohol, most fixed oils, propylene glycol; insoluble in glycerol

Vapor Pressure

1.18 [mmHg]

Source: PubChem            
Source Species: Garcinia kola
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