Encyclopedia / Laboratory Chemicals

(Z)-anethole

CAS：25679-28-1
MW:148.205
MF：C10H12O

Flavoring agent in foods and beverages; in perfumery, particularly for soap and dentifrices; pharmaceutic aid (flavor).

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: (Z)-anethole

1.2 Synonyms: (Z)-1-Methoxy-4-(prop-1-en-1-yl)benzene; 1-(4-Methoxyphenyl)-1-propene; 1-(4-Pyridylmethyl)-piperidin; 1-[(Z)-1-Propenyl]-4-methoxybenzene; 1-Methoxy-4-(1-propen-1-yl)benzene; 4-(1-piperidinylmethyl)pyridine; 4-(1-propenyl)anisole; 4-(piperidinomethyl)pyridine; 4-[(Z)-1-Propenyl]anisole; 4-piperidin-1-ylmethyl-pyridine; 4-Piperidinomethylpyridin; Benzene, 1-Methoxy-4-(1Z)-1-propen-1-yl-; cis-isoestragole; cis-methylchavicol; cis-p-Propenylanisole; Pyridine,4-(1-piperidinylmethyl);

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1.3 CAS No.: 25679-28-1

1.4 CID: 1549040

1.5 EINECS: 247-181-4

1.6 Molecular Formula: C10H12O

1.7 Inchi: InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3-

1.8 InChkey: RUVINXPYWBROJD-ARJAWSKDSA-N

1.9 Canonical Smiles: CC=CC1=CC=C(C=C1)OC

1.10 Isomers Smiles: C/C=C\C1=CC=C(C=C1)OC

2. Properties

2.1 Viscosity: Viscosity is a measure of a fluid's resistance to flow. It describes the internal friction of a moving fluid.

2.2 AnalyticLaboratory Methods: CHEMICAL COMPOSITION OF OIL FROM FRESH SEEDS OF F VULGARE WAS DETERMINED BY GAS CHROMATOGRAPHY.

2.3 Color/Form: White crystals

2.4 Odor: ANISE OIL ODOR

2.5 Physical: Solid

2.6 Water Solubility: 1:8 IN 80% ALCOHOL; 1:1 IN 90% ETHANOL
ALMOST WATER INSOL; MISCIBLE WITH CHLOROFORM & ETHER
Water solubility = 1.110E-1 g/l @ 25 deg C

2.7 Spectral Properties: SPECIFIC OPTICAL ROTATION: +0.08 DEG
SADTLER REFERENCE NUMBER: 1467 (IR, PRISM)
IR: 8156 (Sadtler Research Laboratories IR Grating Collection)
UV: 419 (Sadtler Research Laboratories Spectral Collection)
NMR: 258 (Varian Associates NMR Spectra Catalogue)
MASS: 857 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)

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3. Use and Manufacturing

3.1 Definition: ChEBI: The cis-stereoisomer of anethole. (Z)-anethole Supplier

3.2 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 57 companies from 2 notifications to the ECHA C&L Inventory.

H317 (98.25%): May cause an allergic skin reaction [Warning Sensitization, Skin]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P313, P363, and P501

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3.3 Methods of Manufacturing: SYNTHESIS BY ESTERIFICATION OF P-CRESOL; WITH METHYL ALCOHOL; & SUBSEQUENT CONDENSATION WITH ACETALDEHYDE; (PERKINS). ...MOST COMMON METHOD...FROM PINE OIL. BY FRACTIONAL DISTILLATION.../OF/ ESSENTIAL OILS OF ANISE, STAR ANISE & FENNEL. ...ANISE...CONTAIN...85% ANETHOLE;; FENNEL FROM 60 TO 70%.

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3.4 Usage: Flavoring agent in foods and beverages; in perfumery, particularly for soap and dentifrices; pharmaceutic aid (flavor).

4. Safety and Handling

4.1 Exposure Standards and Regulations: Anethole used as a synthetic flavoring substance or adjuvant in animal drugs, feeds, and related products is generally recognized as safe when used in accordance with good manufacturing or feeding practice.

4.2 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

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4.3 Formulations/Preparations: GRADES: USP (TECHNICAL); FCC (FOOD CHEMICALS CODEX).

4.4 Safety: Poison by ingestion and intraperitoneal routes. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
RIDADR: 2811
HazardClass: 6.1(b)
PackingGroup: III

4.5 Specification: cis-p-Propenylanisole , its cas register number is 25679-28-1. It also can be called (Z)-anethole ; 1-[(Z)-1-Propenyl]-4-methoxybenzene ; 4-[(Z)-1-Propenyl]anisole and cis-p-Propenylanisole .When cis-p-Propenylanisole (CAS NO.25679-28-1) is heated to decomposition it emits acrid smoke and irritating fumes.

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4.6 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	95mg/kg (95mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 246, Pg. 1465, 1958.
rat	LD50	intraperitoneal	93mg/kg (93mg/kg)		Therapie. Vol. 22, Pg. 309, 1967.
rat	LD50	oral	150mg/kg (150mg/kg)		FAO Nutrition Meetings Report Series. Vol. 44A, Pg. 7, 1967.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H317 May cause an allergic skin reaction
Precautionary statement(s)
Prevention	P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

7. Synthesis Route

25679-28-1Total: 31 Synthesis Route

140-67-0 76 Suppliers

25679-28-1 3 Suppliers

768-60-5 102 Suppliers

25679-28-1 3 Suppliers

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8. Precursor and Product

precursor:

4180-23-8

5349-60-0

768-60-5

2749-94-2

123-11-5

121-97-1

104-46-1

140-67-0

product:

84107-47-1

84107-48-2

4180-23-8

84107-49-3

117467-12-6

532-11-6

9. Computed Properties

Molecular Weight：148.205g/mol
Molecular Formula：C₁₀H₁₂O
Compound Is Canonicalized：True
XLogP3-AA：148.088815002
Monoisotopic Mass：148.088815002
Complexity：121
Rotatable Bond Count：2
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：9.2
Heavy Atom Count：：11
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：1
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAIyBoAABACAAiBCAAACCAAgIAAIiAAGCIgMJiKEMRqAMCAkwBEIqAeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

10.Other Information

Definition: ChEBI: The cis-stereoisomer of anethole.

Uses: Flavoring agent in foods and beverages; in perfumery, particularly for soap and dentifrices; pharmaceutic aid (flavor).

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12. Realated Product Infomation