trans-Nerolidol

trans-Nerolidol
Compound Structure:
Synonyms: Nerolidol;7212-44-4;trans-Nerolidol;40716-66-3;3,7,11-Trimethyldodeca-1,6,10-trien-3-ol;(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol;(E)-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol;3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol
Compound ID: NMPC-027
PubChem ID:

5284507

Molecular Formula: C15H26O
Canonical SMILES: CC(=CCCC(=CCCC(C)(C=C)O)C)C
InChIKey: FQTLCLSUCSAZDY-SDNWHVSQSA-N
About the compound:

trans-Nerolidol, refers to the isomer with the trans configuration. Nerolidol is a farnesane sesquiterpenoid that is dodeca-1,6,10-triene which carries methyl groups at positions 3, 7 and 11 and a hydroxy group at position 3. It is a natural product that is present in various flowers and plants with a floral odor. Chemically, it exists in two geometric isomers, trans and cis forms. It is widely used in cosmetics (e.g. shampoos and perfumes), in non-cosmetic products (e.g. detergents and cleansers) and also as a food flavoring agent. It has a role as a flavouring agent, a cosmetic, a pheromone, a neuroprotective agent, an antifungal agent, an anti-inflammatory agent, an antihypertensive agent, an antioxidant, a volatile oil component, an insect attractant and a herbicide. It is a farnesane sesquiterpenoid, a tertiary allylic alcohol and a volatile organic compound.

Safety and Hazard

·       H315 (13.92%): Causes skin irritation [Warning Skin corrosion/irritation]

·       H319 (29.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

·       H335 (27.84%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

·       H400 (72.89%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

·       H410 (86.08%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

222.37 g/mol

XLogP3-AA

4.6

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

7

Exact Mass

222.198365449 g/mol

Monoisotopic Mass

222.198365449 g/mol

Topological Polar Surface Area

20.2²

Heavy Atom Count

16

Formal Charge

0

Complexity

269

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

1

Defined Bond Stereocenter Count

1

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem

Source Species: Crateva adansonii
Dennettia tripetala
Macaranga barteri
Monodora tenuifolia
Senna podocarpa
Tithonia diversifolia
Vitex doniana
Napoleonaea imperialis
Tithonia rotundifolia
Eucalyptus cloeziana
Brachystegia eurycoma
Eucalyptus tereticornis
Hyparrhenia rufa
Acalypha segetalis
Mucuna pruriens
Murraya Koenigii
Plumeria alba
Pyrenacantha staudtii
Tecoma stans
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