(+-)-6-Methoxy-2,6-dimethylheptanal
Basic information
- CAS
62439-41-2- Standard SMILES
COC(C)(C)CCCC(C)C=O- InChIKey
QMXBURPYNWBMJR-UHFFFAOYSA-N- Molecular formula
- C10H20O2
- Average molar mass
- 172.26 g/mol
- Monoisotopic mass
- 172.14632988
Names & identifiers
- Preferred name
- (+-)-6-Methoxy-2,6-dimethylheptanal
- IUPAC
- 6-methoxy-2,6-dimethylheptanal
- English name
- Methoxymelonal
- Molecular formula
- C10H20O2
- Molecular weight
- 172.26
Names & synonyms
6-methoxy-2,6-dimethylheptanal6-Methoxy-2,6-dimethylheptan-1-alMethoxy dimethyl heptanalHeptanal, 6-methoxy-2,6-dimethyl-K4F39MF7SFUNII-K4F39MF7SFEINECS 263-545-5DTXSID3052303FEMA NO. 4745RefChem:196337DTXCID0030875(+-)-6-Methoxy-2,6-dimethylheptanal
Show more names
6-methoxy-2,6-dimethyl-heptana6-METHOXY-2,6-DIMETHYL HEPTANAL6-Methoxy-2,6-dimethylheptanal >=95%, stabilized
Methoxymelonal62439-41-2(+/-)-6-Methoxy-2,6-dimethylheptanalSCHEMBL225537AKOS006280054NS00012825
Database identifiers
- CAS
62439-41-2- PubChem CID
- 112491
- DTXSID
DTXSID3052303- UNII
- K4F39MF7SF
- EC Number
- 263-545-5
- Nikkaji
- J307.044A
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 130
Experimental & physicochemical properties
FragrancesFragrance Ingredient (6-Methoxy-2,6-dimethylheptan-1-al) -> IFRA transparency List
Physical DescriptionLiquid
Physicochemical properties
- Boiling point
- 219.5 · 219.5±23.0 °C(Predicted)
- Density
- 0.871 · 0.871±0.06 g/cm3(Predicted)
- FEMA
- 4745 · 4745 | (+/-)-6-METHOXY-2,6-DIMETHYLHEPTANAL
- Odor
- 100 % · at 100.00 %. floral fruity watery citrus melon green
- Odor Type
- floral
- JECFA Number
- 2308 · 2308
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- InChI=1S/C10H20O2/c1-9(8-11)6-5-7-10(2,3)12-4/h8-9H,5-7H2,1-4H3
- InChIKey
- QMXBURPYNWBMJR-UHFFFAOYSA-N
- SMILES
- C(=O)C(C)CCCC(OC)(C)C
- LogP
- 1.856 · 1.856 (est)
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 3.6% (53 of 1453) of reports.
Warning
H317 (96.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1453 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Heptanal, 6-methoxy-2,6-dimethyl-
Heptanal, 6-methoxy-2,6-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Heptanal, 6-methoxy-2,6-dimethyl- 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)
Heptanal, 6-methoxy-2,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Sens. 1B (96.4%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Hazard statements
- H317
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Uses & manufacturing
U.S. Production2020: 15 lb
Consumer UsesFragrance
Household ProductsInformation on 17 consumer products that contain 6-Methoxy-2,6-Dimethylheptanal in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationHeptanal, 6-methoxy-2,6-dimethyl-: ACTIVE
Suppliers
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Related reactions
2 records
Compound notes
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