Basic information
- CAS
1128-08-1- Standard SMILES
CCCCCC1=C(C)CCC1=O- InChIKey
YCIXWYOBMVNGTB-UHFFFAOYSA-N- Molecular formula
- C11H18O
- Average molar mass
- 166.26 g/mol
- Monoisotopic mass
- 166.13576519
Overview
3-methyl-2-pentylcyclopent-2-en-1-one is a cyclic ketone.
Names & identifiers
- Preferred name
- Dihydrojasmone
- IUPAC
- 3-methyl-2-pentylcyclopent-2-en-1-one
- English name
- 2-Pentyl-3-methyl-2-cyclopenten-1-one
- Molecular formula
- C11H18O
- Molecular weight
- 166.26
Names & synonyms
Dihydrojasmone1128-08-13-Methyl-2-pentylcyclopent-2-enone2-CYCLOPENTEN-1-ONE, 3-METHYL-2-PENTYL-FEMA No. 37633-Methyl-2-(n-pentanyl)-2-cyclopenten-1-oneDTXSID4051584Y953R7PP90NSC-71928RefChem:133852DTXCID8030136214-434-5
Show more names
DIHYDROJASMONFEMA 3763DI JASMONEDIHYDROJASMONE(RG)Dihydrojasmone >TetrahydroprethroneDIHYDROJASMONE 98+%Tetrahy-dropyrethrone
3-methyl-2-pentylcyclopent-2-en-1-one2-Pentyl-3-methyl-2-cyclopenten-1-oneJasmone, dihydro-Dihydrojasmone (natural)JASMONE,DIHYDROEINECS 214-434-52-Amyl-3-methyl-2-cyclopenten-1-one2-n-Pentyl-3-methyl-2-cyclopenten-1-one
Database identifiers
- CAS
1128-08-1- PubChem CID
- 62378
- DTXSID
DTXSID4051584- ChEMBL
CHEMBL3728427- ChEBI
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 201
Experimental & physicochemical properties
FragrancesFragrance Ingredient (3-Methyl-2-(n-pentanyl)-2-cyclopenten-1-one) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.911-0.917
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in fats; Very slightly soluble in water
Soluble (in ethanol)
Boiling Point79 °C (0.19 mm Hg)
Refractive Index1.676-1.682
Physical DescriptionColourless liquid; celery, herbacous, spicy aroma
Physicochemical properties
- Boiling point
- 120 · 120-121 °C12 mm Hg(lit.)
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 21.2% (347 of 1635) of reports.
Warning
H319 (78.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 1635 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Cyclopenten-1-one, 3-methyl-2-pentyl-
Regulation (EC) No 1831/2003 (amended)
2-Cyclopenten-1-one, 3-methyl-2-pentyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesEye Irrit. 2 (78.8%)
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- GY7302000
- hs_code
- 29142990
- Toxicity
- The acute oral LD50 in rats was reported as 2.5 g/kg (1.79-3.50 g/kg) (Keating, 1972). The acute dermal LD50 value in rabbits was reported as 5 g/kg (Keating, 1972).
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H303
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2-Cyclopenten-1-one, 3-methyl-2-pentyl-: ACTIVE
Applications
OccurrenceHas apparently not been reported to occur in nature.
Usesflavors and fragrances
Preparation methods
PreparationHexyl bromide plus levulinic ester yields a lactone, which is reacted with polyphosphoric acid or phosphorus pentoxide to produce hydrojasmone.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Related reactions
2 records
Compound notes
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