6-Methyl-3,5-heptadien-2-one
Basic information
- CAS
1604-28-0- Standard SMILES
CC(=O)/C=C/C=C(C)C- InChIKey
KSKXSFZGARKWOW-GQCTYLIASA-N- Molecular formula
- C8H12O
- Average molar mass
- 124.18 g/mol
- Monoisotopic mass
- 124.088815
Overview
6-Methyl-3E,5-heptadien-2-one is an enone.
Names & identifiers
- Preferred name
- 6-Methyl-3,5-heptadien-2-one
- IUPAC
- (3E)-6-methylhepta-3,5-dien-2-one
- English name
- (E)-6-Methyl-3,5-heptadien-2-one
- Molecular formula
- C8H12O
- Molecular weight
- 124.18
Names & synonyms
1604-28-06-METHYL-3,5-HEPTADIEN-2-ONE16647-04-4(3E)-6-methylhepta-3,5-dien-2-oneMethylheptadienone3,5-Heptadien-2-one, 6-methyl-METHYL HEPTADIENONE2-methyl-2,4-heptadien-6-one6-Methylhepta-3,5-diene-2-one3,5-Heptadien-2-one, 6-methyl-, (E)-6-Methyl-trans-3,5-heptadien-2-oneFEMA No. 3363
Show more names
(E)-6-Methyl-3,5-heptadien-2-one
P7CMP2E76C3,5-Heptadien-2-one, 6-methyl-, (3E)-(E) 6-Methyl 3,5-heptadiene-2-one6-Methyl-3,5-heptadien-2-one [FHFI]2-Methylhepta-2,4-dien-6-oneEINECS 216-507-7AI3-25071RefChem:543872
Database identifiers
- CAS
1604-28-0、16647-04-4- PubChem CID
- 5370101
- DTXSID
DTXSID501377807- ChEBI
CHEBI:195676- UNII
- P7CMP2E76C
- EC Number
- 216-507-7、865-146-7
- Nikkaji
- J100.508A、J195.217J
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 148
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
FragrancesFragrance Ingredient (6-Methyl-3,5-heptadien-2-one) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.895-0.899
Flavoring AgentsEU Flavoring substances
Solubility
almost insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point190 °C
Refractive Index1.528-1.537
Physical DescriptionColourless to pale yellow oily liquid; cinnamon-like odour with a coconut undertone
Physicochemical properties
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1609 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Regulatory Information
Chemical: 3,5-Heptadien-2-one, 6-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3,5-Heptadien-2-one, 6-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 3,5-Heptadien-2-one, 6-methyl-: Environment tier I assessment
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Safety data
- hs_code
- 2914199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
IFRA Fragrance Standards
6-Methyl-3,5-heptadien-2-one
3,5-Heptadien-2-one, 6-methyl-; Methylheptadienone; 2-Methylhepta-2,4-dien-6-one; 6-Methylhepta-3,5-dien-2-one
IFRA_STD_061.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
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information3,5-Heptadien-2-one, 6-methyl-: ACTIVE
Restriction Limits in the Finished Product (%)
0.0085 [Products applied to the lips]
0.0025 [Products applied to the axillae]
0.051 [Products applied to the face/body using fingertips]
0.047 [Products related to fine fragrances]
0.012 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.012 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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