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HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 11684Generated: October 24, 2026

2,2-Dimethylbutanoic acid

2,2-DIMETHYLBUTANOIC ACID · Dimebutic acid · NEOHEXANOIC ACID · DiMethylbutyric Aci · 2,2-Dimethylbutanoic · 2-Dimethylbutyricacid · 2,2-Dimethylbuttersαure · 2,2-two Methyl butyrate

https://huagongshe.com/en/chemical/11684

2,2-Dimethylbutanoic acid molecular structure

Identifiers & Physical Properties

CAS No.595-37-9
Molecular formulaC6H12O2
Average molar mass116.16 g/mol
Monoisotopic mass116.08372962 g/mol
SMILESCCC(C)(C)C(=O)O
InChIKeyVUAXHMVRKOTJKP-UHFFFAOYSA-N
PubChem CID11684
ChEMBLCHEMBL286013
ChEBICHEBI:38649
EC No.209-865-0
DTXSIDDTXSID0032811

Chemical & Physical Properties

XLogP1.5
Topological polar surface area37.3
Hydrogen bond donors1
Hydrogen bond acceptors2
Rotatable bonds2
Heavy atoms8
Formal charge0
Complexity94.7
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
SpringerMaterials PropertiesDensity
LogP (partition coefficient)1.9
Density0.928 @25 °C0.928 g/mL at 25 °C (lit.)
Melting point-14°C
Boiling point94-96 °C/5 mmHg (lit.)
Refractive indexn20/D 1.4154(lit.)
Flash point175 °F
Storage conditionsRefrigerator
SolubilityChloroform (Sparingly), Methanol (Slightly)
pKa (acidity coefficient)pK1:5.03 (18°C)
Physical stateLiquid
ColorClear colorless to pale yellow
Specific gravity0.928
Decomposition176-178 ºC
BRN1720666
InChI1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
InChIKeyVUAXHMVRKOTJKP-UHFFFAOYSA-N
SMILESCCC(C)(C)C(O)=O
LogP (partition coefficient)1-2.3 at 20℃ and pH2.5-6.7
CAS DataBase Reference595-37-9(CAS DataBase Reference)
FDA UNIIAY606CN05O
NIST Chemistry ReferenceButanoic acid, 2,2-dimethyl-(595-37-9)
UNSPSC Code12352100
NACRESNA.22
GHS pictogramGHS07
Signal wordWarning
GHS hazard statementsH315-H319-H335
GHS precautionary statementsP261-P305+P351+P338
Personal protective equipment (PPE)Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard symbolsXi
Risk statements (R)36/37/38
Safety statements (S)26-36/37-36
Water hazard class (WGK)3
Customs code29156000
Storage class10 - Combustible liquids
Hazard classEye Irrit. 2Skin Irrit. 2STOT SE 3
REACH registrationsActive

Safety & Regulations

GHS classificationWarningH315 (96.2%): 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 133 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatory informationStatus: Active Update: 17-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5656
Hazard Classes and CategoriesSkin Irrit. 2 (96.2%)
Protective Action Criteria (PAC)12 [mg/m3]130 [mg/m3]790 [mg/m3]
Personal protective equipment (PPE)Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Water hazard class (WGK)3
Customs code29156000
Risk statements (R)36/37/38
Signal wordWarning
GHS pictogramGHS07
Hazard symbolsXi
Safety statements (S)26-36/37-36
Storage class10 - Combustible liquids
GHS hazard statementsH315-H319-H335
REACH registrationsActive
Hazard classEye Irrit. 2Skin Irrit. 2STOT SE 3
GHS precautionary statementsP261-P305+P351+P338

Applications & Uses

Description

2,2-Dimethylbutyric acid is the intermediate of crucial importance in producing cardiovascular drugs, such as Simvastatin and agricultural chemicals, miticide spiral shell mite ester. It can also be used for rubber, dyestuff, etc. industries simultaneously. All 2,2-Dimethylbutyric acid production processes are that primary isoamyl alcohol and formic acid react under sulfuric acid catalysis. This technique's shortcoming is to produce a large amount of Waste Sulfuric Acids.

Uses

2,2-Dimethylbutyrate (DMB) is a potential treatment for thalassemia and hemoglobinopathies.