Safrole

Safrole
Compound Structure:
Synonyms: safrole ;94-59-7 ;Safrol ;5-Allyl-1,3-benzodioxole ;Shikimole
Compound ID: NMPC-1460
PubChem ID:

5144
Molecular Formula: C10H10O2
Canonical SMILES: C=CCC1=CC2=C(C=C1)OCO2
InChIKey: ZMQAAUBTXCXRIC-UHFFFAOYSA-N
About the compound:
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

162.18 g/mol

XLogP3

3

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

2

Rotatable Bond Count

2

Exact Mass

162.068079557 g/mol

Monoisotopic Mass

162.068079557 g/mol

Topological Polar Surface Area

18.5Ų

Heavy Atom Count

12

Formal Charge

0

Complexity

167

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

Safrole appears as clear colorless or slightly yellow liquid with the odor of sassafras. Denser than water (density 1.09 g / cm3) and insoluble in water. Hence sinks in water. Obtained from oil of sassafras or oil of camphor.

Boiling Point

235 °C

Melting Point

11.2 °C

Density

1.095-1.099

Solubility 

Soluble in alcohol; slightly soluble in propylene glycol; insoluble in glycerol

Vapor Pressure

0.06 [mmHg]

Source: PubChem                                                                                                                    
Source Species: Ficus asperifolia
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