Basic information
- CAS
52738-99-5- Standard SMILES
CC(C)CCCCC=O- InChIKey
LCEHKIHBHIJPCD-UHFFFAOYSA-N- Molecular formula
- C8H16O
- Average molar mass
- 128.21 g/mol
- Monoisotopic mass
- 128.12011513
Overview
6-methylheptanal has been reported in Zanthoxylum schinifolium with data available.
Names & identifiers
- Preferred name
- 6-Methylheptanal
- IUPAC
- 6-methylheptanal
- English name
- 6-Methylheptanal
- Molecular formula
- C8H16O
- Molecular weight
- 128.21
Names & synonyms
6-Methylheptanal63885-09-6Isocaprylic aldehyde6-Methyl heptanalHeptanal, 6-methyl-FEMA No. 4498F9U11Z3D65DTXSID9068798RefChem:1074086DTXCID4041282613-393-4Isooctan-1-al
Show more names
Isooctanal52738-99-5isooctane-etherUNII-F9U11Z3D65EINECS 258-146-8starbld0003709SCHEMBL133275SCHEMBL1409410
Database identifiers
- CAS
52738-99-5、63885-09-6- PubChem CID
- 104307
- DTXSID
DTXSID9068798- UNII
- F9U11Z3D65
- EC Number
- 258-146-8、613-393-4
- Nikkaji
- J73.612K
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 67
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.806-0.816
Flavoring AgentsEU Flavoring substances
Solubility
Practically insoluble to insoluble in water
Soluble (in ethanol)
Boiling Point162-163 °C
Refractive Index1.411-1.416
Physical DescriptionClear colourless liquid; Citrusy green aroma
Physicochemical properties
- FEMA
- 4498 · 4498 | 6-METHYLHEPTANAL
- FLAVIS Number
- 5.225 · 05.225 | 6-Methylheptanal
- Odor
- 100 % · at 100.00 %. fresh green juicy sweet orange
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
H226 (34.9%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1377 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesFlam. Liq. 3 (34.9%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
UsesAn intermediate in the synthesis of Butanolide isolated from a marine actinomycete.
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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