Basic information
- CAS
80480-42-8- Standard SMILES
COC(=O)CCC(=O)CC(C)=O- InChIKey
RNKNGJNPKXTDJK-UHFFFAOYSA-N- Molecular formula
- C8H12O4
- Average molar mass
- 172.18 g/mol
- Monoisotopic mass
- 172.07355886
Names & identifiers
- Preferred name
- Methyl 4,6-dioxoheptanoate
- IUPAC
- methyl 4,6-dioxoheptanoate
- English name
- Meester-4,6-Dioxoheptanoicacid
- Molecular formula
- C8H12O4
- Molecular weight
- 172.18
Names & synonyms
Methyl 4,6-dioxoheptanoate80480-42-8RefChem:815706983-017-4Meester-4,6-DioxoheptanoicacidMeester-4,6-dioxoheptanoic acid4,6-dioxoheptanoic acid methyl esterMFCD00892885Methyl4,6-dioxoheptanoateSCHEMBL647148Methyl 4,6-dioxoheptanoate #RNKNGJNPKXTDJK-UHFFFAOYSA-N
Show more names
MEESTER-4,6-DIOXOHEPTANOICACID 500MG
AKOS029586512AS-49369Heptanoic acid, 4,6-dioxo-, methyl esterH11533EN300-1072898F540059
Database identifiers
- CAS
80480-42-8- PubChem CID
- 538280
- EC Number
- 983-017-4
- Nikkaji
- J915.676C
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 195
Physicochemical properties
- Boiling point
- 261.1 · 261.1±15.0 °C(Predicted)
- Density
- 1.087 · 1.087±0.06 g/cm3(Predicted)
- pka
- 8.77 · 8.77±0.10(Predicted)
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Suppliers5 total
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
湖南华腾制药有限公司400-8592883 15367835770 · [email protected]
金锦乐(湖南)化学有限公司18001959627(微信同号) 18001959627 · [email protected]
上海瀚香生物科技有限公司17754423994 · [email protected]
爆牛贸易重庆有限公司+86-023-6139-8061 +86-86-13650506873 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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