(cis)-Dehydrolinalool oxide

(cis)-Dehydrolinalool oxide
Compound Structure:
Synonyms: 3,7-Dimethyloct-6-en-1-yn-3-; Dehydrolinalool; 3,7-Dimethyl-6-octen-1-yn-3-ol;6-Octen-1-yn-3-ol, 3,7-dimethyl-;2-Dehydrolinalool; Linalool, dehydro-;(+/-)-dehydrolinalool;(
Compound ID: NMPC-030
PubChem ID:

62842

Molecular Formula: C10H16O
Canonical SMILES: CC(=CCCC(C)(C#C)O)C
InChIKey: YWTIDNZYLFTNQQ-UHFFFAOYSA-N
About the compound:

Dehydrolinalool is derived from linalool, a well-known monoterpenoid. 3,7-Dimethyloct-6-en-1-yn-3-ol is a natural product found in Daucus carota, Persicaria hydropiperoides, and Persicaria minor. Dehydrolinalool can be found in small amounts in certain essential oils and plant extracts where linalool is also present.  Like linalool, dehydrolinalool might have aromatic properties, making it potentially useful in the perfume and fragrance industry. However, linalool is more widely recognized and used for its floral scent. In the chemical industry, compounds like dehydrolinalool can serve as starting materials or intermediates for the synthesis of other chemicals, including specialized fragrances or flavors.

GHS Hazard Statements    

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

•           H319 (100%): 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

2.2

Hydrogen Bond Donor Count

1

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

20.2Ų

Heavy Atom Count

11

Formal Charge

0

Complexity

190

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

1

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem
Source Species: Mucuna pruriens
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