Basic information
- CAS
601-79-6- Standard SMILES
CC(C)C(C(=O)O)C(=O)O- InChIKey
DQEUFPARIOFOAI-UHFFFAOYSA-N- Molecular formula
- C6H10O4
- Average molar mass
- 146.14 g/mol
- Monoisotopic mass
- 146.0579088
Names & identifiers
- Preferred name
- Isopropylmalonic acid
- IUPAC
- 2-propan-2-ylpropanedioic acid
- English name
- Isopropylmalonic acid
- Molecular formula
- C6H10O4
- Molecular weight
- 146.14
Names & synonyms
Isopropylmalonic acid2-Isopropylmalonic acidPropanedioic acid, (1-methylethyl)-Malonic acid, isopropyl-.alpha.-Carboxyisovaleric acid2ECG2M39FNNSC 1168NSC-1168EINECS 210-008-8UNII-2ECG2M39FNNSC-120711DTXSID80208845
Show more names
AURORA KA-6545IsopropylmalonicAcid>Isopropylmalonicacid,99%2-Isopropyl-malonic acid2-propan-2-ylpropanedioateIsopropylpropanedioic acidIsopropylmalonic acid, 98+%2-(propan-2-yl)propanedioic acid
2-(1-METHYLETHYL)PROPANEDIOIC ACIDPROPANEDIOIC ACID, 2-(1-METHYLETHYL)-RefChem:149860alpha-Carboxyisovaleric acidDTXCID30131336210-008-8DQEUFPARIOFOAI-UHFFFAOYSA-N601-79-6
Database identifiers
- CAS
601-79-6- PubChem CID
- 69037
- DTXSID
DTXSID80208845- UNII
- 2ECG2M39FN
- EC Number
- 210-008-8
- Nikkaji
- J134.396C
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Melting point
- 90 °C · 90 °C
- Boiling point
- 315.4 · 315.4±25.0 °C(Predicted)
- Density
- 1.242 · 1.242±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 1 · pK1:2.94;pK2:5.88 (25°C)
- Appearance
- White to off-white Solid
- BRN
- 1723234 · 1723234
- CAS DataBase Reference
- 601 · 601-79-6(CAS DataBase Reference)
- FDA UNII
- 2 ECG2M39FN · 2ECG2M39FN
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
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
Danger
H301 (89.1%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (89.1%)
Safety data
- ridadr
- UN 2811 6.1/PG III
- hs_code
- 2917198090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H315-H319-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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