Methyl 8-oxooctanoate
Basic information
- CAS
3884-92-2- Standard SMILES
COC(=O)CCCCCCC=O- InChIKey
HVAXGLYKECRETN-UHFFFAOYSA-N- Molecular formula
- C9H16O3
- Average molar mass
- 172.22 g/mol
- Monoisotopic mass
- 172.10994437
Names & identifiers
- Preferred name
- Methyl 8-oxooctanoate
- IUPAC
- methyl 8-oxooctanoate
- English name
- methyl 8-oxooctanoate
- Molecular formula
- C9H16O3
- Molecular weight
- 172.22
Names & synonyms
Methyl 8-oxooctanoate3884-92-2DTXSID70336626RefChem:356465DTXCID60287714HVAXGLYKECRETN-UHFFFAOYSA-NMFCD24673698Octanoic acid, 8-oxo-, methyl estermethyl 8-oxo-octanoatemethyl 7-formylheptanoateSCHEMBL274488orb3176528
Show more names
8-oxyoctanoic acidmethyl ester
SCHEMBL7284593AS-76375DA-20526SY327093D94271
Database identifiers
- CAS
3884-92-2- PubChem CID
- 535040
- DTXSID
DTXSID70336626- EC Number
- 996-850-3
- Nikkaji
- J462.895K
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 132
Physicochemical properties
- Boiling point
- 100 · 100-102 °C(Press: 1.6 Torr)
- Density
- 0.9941 g/cm3 · 0.9941 g/cm3
- Comptox DTXSID
- 70336626 · DTXSID70336626
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
4 records
Compound notes
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