Basic information
- CAS
26952-37-4- Standard SMILES
CC(=O)CCc1ccc(OC(C)=O)cc1- InChIKey
UMIKWXDGXDJQJK-UHFFFAOYSA-N- Molecular formula
- C12H14O3
- Average molar mass
- 206.24 g/mol
- Monoisotopic mass
- 206.0942943
Overview
Cuelure is a member of phenols and a benzoate ester.
Names & identifiers
- Preferred name
- 4-(p-ACETOXYPHENYL)-2-BUTANONE
- IUPAC
- [4-(3-oxobutyl)phenyl] acetate
- English name
- 4-(4-Acetoxyphenyl)-2-butanone
- Molecular formula
- C12H14O3
- Molecular weight
- 206.24
Names & synonyms
3572-06-3Q-Lure4-(p-Acetoxyphenyl)-2-butanone4-(p-Hydroxyphenyl)-2-butanone acetateFEMA No. 36524-[4-(Acetyloxy)phenyl]-2-Butanone2-BUTANONE, 4-(p-HYDROXYPHENYL)-, ACETATEDTXSID20354812-Butanone, 4-(4-(acetyloxy)phenyl)-4-(4-(Acetyloxy)phenyl)-2-butanone2-Butanone, 4-[4-(acetyloxy)phenyl]-040RZ09S0V
Show more names
Synonyms4-(4-Acetoxphenyl)butan-2-onecuetureFlytrapPheroconCur-lure
NSC-39438DTXCID0015481RefChem:516572222-682-04-(3-Oxobutyl)phenyl acetateCue-lure4-(4-Acetoxyphenyl)-2-butanoneCuelure
Database identifiers
- CAS
26952-37-4、3572-06-3- PubChem CID
- 19137
- DTXSID
DTXSID2035481- ChEMBL
CHEMBL3187562- ChEBI
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 227
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.096-1.100
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in fat
miscible (in ethanol)
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point
123.00 to 124.00 °C. @ 0.20 mm Hg
155 °C (2.5 mm Hg)
Refractive Index1.506-1.512
Physical DescriptionYellow liquid, sweet raspberry fruity odour
Collision Cross Section146.4 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2035481]
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 99.6% (237 of 238) of all reports.
Not Classified
Aggregated GHS information provided per 238 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Butanone, 4-[4-(acetyloxy)phenyl]-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
4-4-(Acetyloxy)phenyl-2-butanone: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- EL8950000
- hs_code
- 29147000
- Toxicity
- LD50 in rats (mg/kg): 3038 ±1266 orally; in rabbits (mg/kg): >2025 dermally; LC50 (24 hr) in rainbow trout, bluegill sunfish (ppm): 21, 18 (Beroza)
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08,GHS09
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Butanone, 4-[4-(acetyloxy)phenyl]-: ACTIVE
Applications
DescriptionA yellow liquid with sweet, raspberry, fruity odor.
Uses4-(3-Oxobutyl)phenyl Acetate is a sexual attractant. Pheromone.
Uses4-(3-Oxobutyl)phenyl acetate was used as attractant for detection programs aimed at melon fly and other cuelure-responding Bactrocera fruit flies.
UsesAs attractant in melon fly traps.
General Description4-(3-Oxobutyl)phenyl acetate (4-(4-acetoxyphenyl) -2-butanone) is a standard melon fly attractant.
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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