Basic information
- Standard SMILES
CCCC(=O)OC(C)(C)Cc1ccccc1- InChIKey
SHSGYHAHMQLYRB-UHFFFAOYSA-N- Molecular formula
- C14H20O2
- Average molar mass
- 220.31 g/mol
- Monoisotopic mass
- 220.14632988
Overview
2-Methyl-1-phenyl-2-propanyl butyrate is an alkylbenzene.
Names & identifiers
- Preferred name
- 1,1-Dimethyl-2-phenylethyl butyrate
- IUPAC
- (2-methyl-1-phenylpropan-2-yl) butanoate
- English name
- Benzyldimethylcarbinyl butyrate
- Molecular formula
- C14H20O2
- Molecular weight
- 220.31
Names & synonyms
Show more names
Database identifiers
- CAS
10094-34-5- PubChem CID
- 24915
- DTXSID
DTXSID5038830- ChEMBL
CHEMBL3187337- ChEBI
CHEBI:185847- UNII
- 3Q0C60547R
- EC Number
- 233-221-8
- Nikkaji
- J77.591F
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 215
Experimental & physicochemical properties
Solubility
Soluble in mineral oil and most fixed oils; insoluble in water and propylene glycol
Soluble (in ethanol)
Boiling Point
253.00 to 255.00 °C. @ 760.00 mm Hg
237-255 °C
Physical Description
CBI; Liquid
Colourless liquid; Mild, herbaceous, fruity aroma
Physicochemical properties
- Boiling point
- 237 · 237-255 °C(lit.)
- Density
- 0.969 g/mL · 0.969 g/mL at 25 °C(lit.)
- vapor pressure
- 0.164 Pa · 0.164Pa at 20℃
- refractive index
- 20 · n20/D 1.4839(lit.)
- FEMA
- 2394 · 2394 | ALPHA,ALPHA-DIMETHYLPHENETHYL BUTYRATE
- FLAVIS Number
- 9.232 · 09.232 | 1,1-Dimethyl-2-phenethyl butyrate
- Flash point
- 230 °F · >230 °F
- Specific Gravity
- 0.96 · 0.96
- color
- Colorless liquid
- Odor
- plum aroma
- Odor Type
- floral
- biological source
- synthetic
- Water Solubility
- 16.11 mg/L · 16.11mg/L at 20℃
- JECFA Number
- 1656 · 1656
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
- InChIKey
- SHSGYHAHMQLYRB-UHFFFAOYSA-N
- SMILES
- CCCC(=O)OC(C)(C)Cc1ccccc1
- LogP
- 4.7 at · 4.7 at 25℃
- CAS DataBase Reference
- 10094 · 10094-34-5(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- ALPHA,ALPHA-DIMETHYLPHENETHYL BUTYRATE
- FDA UNII
- 3 Q0C60547R · 3Q0C60547R
- NIST Chemistry Reference
- 1 · Butanoic acid, 1,1-dimethyl-2-phenylethyl ester(10094-34-5)
- EPA Substance Registry System
- 1 · Butanoic acid, 1,1-dimethyl-2-phenylethyl ester (10094-34-5)
- UNSPSC Code
- 12164502 · 12164502
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H412
- Precautionary statements
- 273 · P273-P302+P352
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,N
- Risk Statements
- 38 · 38-43-51/53
- Safety Statements
- 36 · 36/37-61
- RIDADR
- 3082 · UN3082 9/PG 3
- WGK Germany
- 2 · 2
- RTECS
- 130000 · ET0130000
- TSCA
- TSCA listed
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 3 Skin · Aquatic Chronic 3Skin Irrit. 2
- Toxicity
- 50 orl-rat: · LD50 orl-rat: >5 g/kg FCTXAV 18,667,80
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.8% (37 of 2051) of reports.
H411 (87.4%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2051 reports by companies from 13 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 1,1-dimethyl-2-phenylethyl ester
Butanoic acid, 1,1-dimethyl-2-phenylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 1,1-dimethyl-2-phenylethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: α,α-dimethylphenethyl butyrate (EC: 233-221-8)
1,1-dimethyl-2-phenylethyl butyrate: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- ET0130000
- ridadr
- UN3082 9/PG 3
- Toxicity
- LD50 orl-rat: >5 g/kg FCTXAV 18,667,80
- risk_code
- 38-43-51/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,N
- safety_code
- 36/37-61
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H412
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Chronic 3Skin Irrit. 2
- Precautionary statements
- P273-P302+P352
Chemistry & industry
Pharmacology
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Food, beverage, and tobacco product manufacturing
Butanoic acid, 1,1-dimethyl-2-phenylethyl ester: ACTIVE
Applications
UsesBenzyldimethylcarbinyl butyrate is used in perfume compositions of the Oriental-Rose, Chypre, Peony and other types, often as a modifier for other D. M.B.C. esters.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
Additional notes
DefinitionChEBI: 2-Methyl-1-phenyl-2-propanyl butyrate is an alkylbenzene.
Related reactions
No reaction records under the current filter.
Linked notes
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