Basic information
- CAS
17488-65-2- Standard SMILES
CC(O)C=Cc1ccccc1- InChIKey
ZIJWGEHOVHJHKB-UHFFFAOYSA-N- Molecular formula
- C10H12O
- Average molar mass
- 148.2 g/mol
- Monoisotopic mass
- 148.088815
Overview
4-Phenyl-3-buten-2-ol has been reported in Elsholtzia pilosa and Chrysanthemum morifolium with data available.
Names & identifiers
- Preferred name
- 4-Phenylbut-3-en-2-ol
- IUPAC
- 4-phenylbut-3-en-2-ol
- English name
- 4-phenyl-3-buten-2-ol
- Molecular formula
- C10H12O
- Molecular weight
- 148.2
Names & synonyms
4-phenylbut-3-en-2-olRefChem:5264063-Buten-2-ol, 4-phenyl-17488-65-24-Phenyl-3-buten-2-olMethylstyrylcarbinol1-methyl-3-phenyl-2-propen-1-ol4-phenyl-3-buten-2ol4-phenyl-but-3-ene-2-olSCHEMBL295663SCHEMBL5958250SCHEMBL7381054
Show more names
1-StyrylethanolStyrylmethylcarbinol1-Phenyl-1-buten-3-olLabetalol Impurity 32TRANS-4-PHENYL-3-BUTEN-2-OL3-Hydroxy-1-phenyl-1-butene1-Methyl-3-phenyl-2-propene-1-ol
DTXSID90864779WLZ3162DB-367944NS00084969
Database identifiers
- CAS
17488-65-2- PubChem CID
- 15172
- DTXSID
DTXSID90864779- EC Number
- 241-501-6
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 123
Experimental & physicochemical properties
FragrancesFragrance Ingredient (4-Phenyl-3-buten-2-ol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.006-1.012
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point140 °C (12 mm Hg)
Refractive Index1.558-1.567
Physical Descriptioncolourless slightly viscous liquid with a sweet, mild, fruity, floral, balsamic odour
Physicochemical properties
- Melting point
- 39 · 39-41℃
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 3-Buten-2-ol, 4-phenyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Buten-2-ol, 4-phenyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
IFRA Fragrance Standards
4-Phenyl-3-buten-2-ol
3-Buten-2-ol, 4-phenyl-; 4-Phenylbut-3-en-2-ol; Methyl styryl carbinol
IFRA_STD_198.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information3-Buten-2-ol, 4-phenyl-: ACTIVE
Restriction Limits in the Finished Product (%)
0.22 [Products applied to the lips]
0.066 [Products applied to the axillae]
1.3 [Products applied to the face/body using fingertips]
1.2 [Products related to fine fragrances]
0.32 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.32 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Applications
Uses4-Phenyl-3-buten-2-ol can be used as reagent/reactant for rhodium-catalyzed dynamic kinetic enantio-, chemo- and regioselective allylation of phenols/naphthols/hydroxypyridines with allylic carbonates. It can also be used in biological study for comparative study on quality of soy sauce produced from whole soybeans and defatted soybeans.
Preparation methods
PreparationFrom cinnamic aldehyde and magnesium methyl bromide in ether solution and subsequent hydrolysis of the ester.
Suppliers
Related reactions
48 records
Compound notes
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