(R)-1-Methyl hydrogen 3-methylglutarate
Basic information
- CAS
63473-60-9- Standard SMILES
COC(=O)C[C@H](C)CC(=O)O- InChIKey
BYBMHSADRRMVHY-RXMQYKEDSA-N- Molecular formula
- C7H12O4
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.07355886
Names & identifiers
- Preferred name
- (R)-1-Methyl hydrogen 3-methylglutarate
- IUPAC
- (3R)-5-methoxy-3-methyl-5-oxopentanoic acid
- English name
- (R)-1-Methyl hydrogen 3-methylglutarate
- Molecular formula
- C7H12O4
- Molecular weight
- 160.17
Names & synonyms
(R)-1-Methyl hydrogen 3-methylglutarateRefChem:407126627-790-563473-60-9(3R)-5-methoxy-3-methyl-5-oxopentanoic acid(R)-5-Methoxy-3-methyl-5-oxopentanoic acidMFCD00134521(3R)-5-Methoxy-3-methyl-5-oxo-pentanoic acid(R)-3-Methylpentanedioic Acid Monomethyl EsterMethyl (R)-(+)-3-methylglutarateSCHEMBL286783DTXSID80426441
Show more names
(R)-MONO-METHYL 3-METHYLGLUTARATE(r)-methyl mono-(3-methylglutarate)(3R)-5-methoxy-3-methyl-5-oxopentanoicaci(R)-3-Methylglutaric acid monomethyl ester
AKOS017343555SY4194903-(R)-methylglutaric acid mono methyl ester(3r)-3-methyl-5-methoxy-5-oxopentanoic acid3(R)-methyl-pentanedioic acid monomethyl ester3-(R)-Methyl-pentanedioic acid monomethyl ester(R,S)-3-Methyl-pentanedioic acid monomethyl ester(R)-1-Methyl hydrogen 3-methylglutarate, >=98.0% (sum of enantiomers, GC)
Database identifiers
- CAS
63473-60-9- PubChem CID
- 6999733
- DTXSID
DTXSID80426441- EC Number
- 627-790-5
- Nikkaji
- J1.350.075D
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 153
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Boiling point
- 103 · 103-104 °C0.4 mm Hg(lit.)
- Density
- 1.125 g/mL · 1.125 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.438
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- BRN
- 1723141 · 1723141
- InChI
- 1S/C7H12O4/c1-5(3-6(8)9)4-7(10)11-2/h5H,3-4H2,1-2H3,(H,8,9)/t5-/m1/s1
- InChIKey
- BYBMHSADRRMVHY-RXMQYKEDSA-N
- SMILES
- COC(=O)C[C@H](C)CC(O)=O
- UNSPSC Code
- 12352201 · 12352201
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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)
Aggregated GHS information provided per 39 reports by companies from 2 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
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Related reactions
6 records
Compound notes
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