Basic information
- CAS
6654-36-0- Standard SMILES
COC(=O)CCCCC=O- InChIKey
FDNFXHCDOASWAY-UHFFFAOYSA-N- Molecular formula
- C7H12O3
- Average molar mass
- 144.17 g/mol
- Monoisotopic mass
- 144.07864424
Overview
structure given in first source
Names & identifiers
- Preferred name
- Methyl 6-oxohexanoate
- IUPAC
- methyl 6-oxohexanoate
- English name
- Adipic semialdehyde methyl ester
- Molecular formula
- C7H12O3
- Molecular weight
- 144.17
Names & synonyms
Methyl 6-oxohexanoate6654-36-0Methyl 5-formylvalerateHexanoic acid, 6-oxo-, methyl esterDTXSID802167237X64TVR6UTRefChem:817093DTXCID10139214229-678-8Methyl adipaldehydateMFCD000634226-oxo-hexanoic acid methyl ester
Show more names
ISBO-002Einecs 229-678-8Methyl 6-oxocaproate6-oxyhexanoic acidmethyl ester6-Oxohexanoic acid methyl ester
methyl 6-oxo-hexanoatemethyl 5-formylpentanoateAKOS022184302Adipic semialdehyde methyl ester, >=95%SY042645EN300-519455-Carbomethoxy-1-pentanalMethyl adipalde
Database identifiers
- CAS
6654-36-0- PubChem CID
- 81164
- DTXSID
DTXSID80216723- UNII
- 7X64TVR6UT
- EC Number
- 229-678-8
- Nikkaji
- J298.044D
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 109
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Boiling point
- 83 · 83-86°C/1.5mmHg
- Density
- 1 g/mL · 1 g/mL at 25 °C(lit.)
- refractive index
- 1.4391 · 1.4391 (589.3 nm 20℃)
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Liquid
- color
- Colorless
- LogP
- 0.63 · 0.630 (est)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
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)
Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesMethyl 6-Oxohexanoate (cas# 6654-36-0) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers56 total
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Related reactions
46 records
Compound notes
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