(Z)-anethole
- Iupac Name：1-methoxy-4-[(Z)-prop-1-enyl]benzene
- CAS No.: 25679-28-1
- Molecular Weight：148.205
- Modify Date.: 2022-10-25 13:06
- Introduction: Flavoring agent in foods and beverages; in perfumery, particularly for soap and dentifrices; pharmaceutic aid (flavor).
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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(EC#)
- 247-181-4
- 1.6 Molecular Formula
- C10H12O (isomer)
- 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 InChIkey
- 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 Density
- 0.959
- 2.1 Melting point
- -22.5°
- 2.1 Boiling point
- 237.5°Cat760mmHg
- 2.1 Refractive index
- 1.545
- 2.1 Flash Point
- 88.4°C
- 2.1 Precise Quality
- 148.08900
- 2.1 PSA
- 9.23000
- 2.1 logP
- 2.72830
- 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)
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
- 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%.
- 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 Safety Statements
- Poison by ingestion and intraperitoneal routes. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
- 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 Packing Group
- III
- 4.2 Hazard Class
- 6.1(b)
- 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.
- 4.3 RIDADR
- 2811
- 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.
- 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
7. Synthesis Route
25679-28-1Total: 31 Synthesis Route
9. Other Information
- 9.0 Definition
- ChEBI: The cis-stereoisomer of anethole.
- 9.1 Uses
- Flavoring agent in foods and beverages; in perfumery, particularly for soap and dentifrices; pharmaceutic aid (flavor).
10. Computational chemical data
- Molecular Weight: 148.205g/mol
- Molecular Formula: C10H12O
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 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==
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