Dimethyl isobutylmalonate
Basic information
- CAS
39520-24-6- Standard SMILES
COC(=O)C(CC(C)C)C(=O)OC- InChIKey
GAZFDPSEEIVCEX-UHFFFAOYSA-N- Molecular formula
- C9H16O4
- Average molar mass
- 188.22 g/mol
- Monoisotopic mass
- 188.10485899
Names & identifiers
- Preferred name
- Dimethyl isobutylmalonate
- IUPAC
- dimethyl 2-(2-methylpropyl)propanedioate
- English name
- Dimethyl isobutylmalonate
- Molecular formula
- C9H16O4
- Molecular weight
- 188.22
Names & synonyms
39520-24-6Dimethyl isobutylmalonatePropanedioic acid, 2-(2-methylpropyl)-, 1,3-dimethyl esterAW4UPK6QMVPropanedioic acid, (2-methylpropyl)-, dimethyl esterMalonic acid, isobutyl-, dimethyl ester1,3-dimethyl 2-(2-methylpropyl)propanedioateEINECS 254-490-8DTXSID8068179RefChem:588275DTXCID6039639254-490-8
Show more names
Methyl isobutyl MalonateISOBUTYL DIMETHYLMALONATEisobutyl dlmethylmalonateDiMethyl-2-isobutylMalonateDimethyl isobutylmalonate,98%Dimethyl Isobutylmalonate (DMIBM)DIMETHYL (2-METHYLPROPYL)MALONATEIsobutylmalonic acid dimethyl ester2-Isobutylmalonic acid dimethyl ester
Dimethyl 2-isobutylmalonateDimethylisobutylmalonatedimethyl 2-(2-methylpropyl)propanedioateMFCD00015640Dimethyl2-isobutylmalonateUNII-AW4UPK6QMVdimethyl 2-isobutylpropanedioateSCHEMBL1059738
Database identifiers
- CAS
39520-24-6- PubChem CID
- 170218
- DTXSID
DTXSID8068179- UNII
- AW4UPK6QMV
- EC Number
- 254-490-8
- Nikkaji
- J261.375A
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 170
Physicochemical properties
- Boiling point
- 213 °C · 213 °C (lit.)
- Density
- 1.012 g/mL · 1.012 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.424(lit.)
- Flash point
- 208 °F · 208 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- Liquid
- pka
- 12.96 · 12.96±0.46(Predicted)
- color
- Clear colorless to light yellow
- InChI
- 1S/C9H16O4/c1-6(2)5-7(8(10)12-3)9(11)13-4/h6-7H,5H2,1-4H3
- InChIKey
- GAZFDPSEEIVCEX-UHFFFAOYSA-N
- SMILES
- COC(=O)C(CC(C)C)C(=O)OC
- CAS DataBase Reference
- 39520 · 39520-24-6(CAS DataBase Reference)
- FDA UNII
- 4 UPK6QMV · AW4UPK6QMV
- EPA Substance Registry System
- Propanedioic acid, (2-methylpropyl)-, dimethyl ester (39520-24-6)
- UNSPSC Code
- 12352100 · 12352100
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
- tsca
- TSCA listed
- hs_code
- 29171900
- 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
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanedioic acid, 2-(2-methylpropyl)-, 1,3-dimethyl ester: INACTIVE
Related reactions
1 records
Compound notes
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