Neral

Neral
Compound Structure:
Synonyms: (2Z)-3,7-dimethylocta-2,6-dienal; cis-Citral; Citral b; (Z)-Citral; beta-Citral; (Z)-3,7-Dimethylocta-2,6-dienal; (Z)-Neral; Neroli aldehyde; 2,6-Octadienal, 3,7-dimethyl-, (Z)-; citral-b; cis-3,7-Dimethyl-2,6-octadienal; .beta.-Citral; CITRAL NERAL
Compound ID: NMPC-1302
PubChem ID:

643779

Molecular Formula: C10H16O
Canonical SMILES: CC(=CCCC(=CC=O)C)C
InChIKey: WTEVQBCEXWBHNA-YFHOEESVSA-N
About the compound:

Neral is an enal that is 3,7-dimethyloctanal with unsaturation at positions C-2 and C-6. It has been isolated form the essential oils of plant species like lemon. It has a role as an apoptosis inducer and a plant metabolite. It is an enal and a monoterpenoid. Citral is found in carrot. Citral, or 3,7-dimethyl-2,6-octadienal or lemonal, is either of, or a mixture of, a pair of terpenoids with the molecular formula C10H16O. The two compounds are double bond isomers. The E-isomer is known as geranial or citral A. The Z-isomer is known as neral or citral B. Citral has been shown to exhibit apoptotic, anti-nociceptive and anti-inflammatory functions (A7910, A7911, A7912). Citral belongs to the family of Monoterpenes. These are compounds contaning a chain of two isoprene units.

GHS Hazard Statements

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

H319 (59.85%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

152.23 g/mol

XLogP3-AA

3

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

4

Exact Mass

152.120115130 g/mol

Monoisotopic Mass

152.120115130 g/mol

Topological Polar Surface Area

17.1Ų

Heavy Atom Count

11

Formal Charge

0

Complexity

171

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

1

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Liquid

Boiling Point

228.00 °C. @ 760.00 mm Hg

Source: PubChem

Source Species: Artocarpus altilis.
Cymbopogon citratus
Eremomastax speciosa
Napoleonaea imperialis
Hyparrhenia rufa
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