Basic information
- CAS
103-05-9- Standard SMILES
CC(C)(O)CCc1ccccc1- InChIKey
YXVSKJDFNJFXAJ-UHFFFAOYSA-N- Molecular formula
- C11H16O
- Average molar mass
- 164.24 g/mol
- Monoisotopic mass
- 164.12011513
Overview
2-methyl-4-phenyl-2-butanol is a tertiary alcohol that is benzene substituted by a 3-hydroxy-3-methylbutyl group. It has a role as a flavouring agent and a fragrance. It is a member of benzenes and a tertiary alcohol.
Names & identifiers
- Preferred name
- 2-Methyl-4-phenyl-2-butanol
- IUPAC
- 2-methyl-4-phenylbutan-2-ol
- English name
- 2-Methyl-4-phenyl-2-butanol
- Molecular formula
- C11H16O
- Molecular weight
- 164.24
Names & synonyms
2-Methyl-4-phenyl-2-butanol103-05-92-Methyl-4-phenylbutan-2-ol1,1-Dimethyl-3-phenylpropanol1,1-Dimethyl-3-phenyl-1-propanol2-(2-Phenylethyl)-2-propanolalpha,alpha-DimethylbenzenepropanolFEMA No. 36291-Propanol, 1,1-dimethyl-3-phenyl-DTXSID3021851Benzenepropanol, alpha,alpha-dimethyl-9Y5UX90TZ4
Show more names
Benzenepropanol, .alpha.,.alpha.-dimethyl-muguet carbinolα,α-Dimethylbenzenepropanol2-methyl-4-phenyl-butan-2-olPhenylethyl dimethyl carbinolFEMA 3629
NSC-62145DTXCID601851RefChem:475594203-074-4Benzyl-tert-butanolDimethylphenylethylcarbinolBenzyl-t-butanolDimethylphenethylcarbinol
Database identifiers
- CAS
103-05-9- PubChem CID
- 7632
- DTXSID
DTXSID3021851
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 123
Experimental & physicochemical properties
CosmeticsMasking
SpringerMaterials PropertiesOptical coefficient
FragrancesFragrance Ingredient (2-Methyl-4-phenyl-2-butanol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.960-0.966
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in fats; Slightly soluble in water
Soluble (in ethanol)
Boiling Point144 °C (85 mm Hg)
Melting Point29 - 30 °C
Refractive Index1.506-1.512
Physical Description
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 17.3% (311 of 1797) of reports.
Warning
H319 (79.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1797 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzenepropanol, .alpha.,.alpha.-dimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 06-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22583
Benzenepropanol, .alpha.,.alpha.-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesEye Irrit. 2A (79.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- EL5785000
- hs_code
- 29062990
- Toxicity
- LD50 orl-rat: 2200 mg/kg FCTXAV 12,517,74
- risk_code
- 41
- Signal word
- Danger
- Symbol(GHS)
- GHS05
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Household ProductsInformation on 5 consumer products that contain Methyl Phenylbutanol in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Cosmetics -> Masking
General Manufacturing InformationBenzenepropanol, .alpha.,.alpha.-dimethyl-: ACTIVE
Applications
Description2-Methyl-4-phenyl-2-butanol has a floral green, fruity, linalool character with a mildly herbaceous odor. May be prepared by reaction of phenylethyl magnesium chloride with acetone.
OccurrenceHas apparently not been reported to occur in nature.
Uses2-Phenethyl-2-propanol is a useful reagent in preparation of phenyldimethylsilyl group as a masked hydroxy group.
Preparation methods
PreparationBy reaction of phenylethyl magnesium chloride with acetone
Upstream & downstream products
Upstream raw materials
Related reactions
1 records
Compound notes
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