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Basic Information
CAS No.: 10097-02-6
Name: 2,2-Bis(hydroxymethyl)butyric acid
Article Data: 9
Molecular Structure:
Molecular Structure of 10097-02-6 (2,2-Bis(hydroxymethyl)butyric acid)
Formula: C6H12O4
Molecular Weight: 148.159
Synonyms: a,a-Dimethylolbutanoic acid;Butyricacid, 2,2-bis(hydroxymethyl)- (7CI,8CI);2,2-Bis(hydroxymethyl)butanoic acid;2,2-Dimethylolbutanoic acid;2,2-Dimethylolbutyric acid;Nikkamer BA;
EINECS: 424-090-1
Density: 1.263 g/cm3
Melting Point: 109-112 °C(lit.)
Boiling Point: 360 °C at 760 mmHg
Flash Point: 185.7 °C
Solubility: acetone: 18 wt. % at 40 °C
Appearance: white crystals
Hazard Symbols: IrritantXi
Risk Codes: 41-52/53
Safety: 26-39-61
PSA: 77.76000
LogP: -0.54800
Synthetic route

3-carboxy-3-ethyl-1,5-dioxaspiro[5.5]undecane

10097-02-6

2,2-bis(hydroxymethyl)butanoic acid

Conditions
ConditionsYield
With toluene-4-sulfonic acid In ethanol; water at 80℃; for 24h;93.1%
41966-25-0

2,2-dimethylolbutanal

10097-02-6

2,2-bis(hydroxymethyl)butanoic acid

Conditions
ConditionsYield
With dihydrogen peroxide at 50 - 70℃; for 2h; Temperature;81.6%
With dihydrogen peroxide
With dihydrogen peroxide
50-00-0

formaldehyd

156-54-7

sodium butyrate

10097-02-6

2,2-bis(hydroxymethyl)butanoic acid

Conditions
ConditionsYield
at 150℃; for 70h;
22251-63-4

2-phenyl-5-hydroxymethyl-5-ethyl-1,3-dioxacyclohexane

10097-02-6

2,2-bis(hydroxymethyl)butanoic acid

Conditions
ConditionsYield
With potassium permanganate
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  • 2,2-Bis(hydroxymethyl)butyric acid  CAS. NO.10097-02-6

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Chemistry

IUPAC Name: 2,2-bis(Hydroxymethyl)butanoic acid 
Following is the structure of Butanoic acid,2,2-bis(hydroxymethyl)- (CAS NO.10097-02-6):
                         
Empirical Formula: C6H12O4
Molecular Weight: 148.1571
EINECS: 424-090-1
Index of Refraction: 1.499
Molar Refractivity: 34.44 cm3
Molar Volume: 117.2 cm3
Density: 1.263 g/cm3
Flash Point: 185.7 °C
Melting point: 109-112 °C
Surface Tension: 56.3 dyne/cm
Melting point: 109-112 °C(lit.)
Solubility acetone: 18 wt. % at 40 °C
 Enthalpy of Vaporization: 70.11 kJ/mol
Boiling Point: 360 °C at 760 mmHg
Vapour Pressure of Butanoic acid,2,2-bis(hydroxymethyl)- (CAS NO.10097-02-6): 1.24E-06 mmHg at 25 °C
Product Categories of Butanoic acid,2,2-bis(hydroxymethyl)- (CAS NO.10097-02-6): Organic acids; Fluorenes, etc. (reagent for high-performance polymer research); Functional Materials; Reagent for High-Performance Polymer Research; Alcohols; Monomers; Polymer Science
Canonical SMILES: CCC(CO)(CO)C(=O)O
InChI: InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)
InChIKey: JVYDLYGCSIHCMR-UHFFFAOYSA-N

Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 41-52/53
R41:Risk of serious damage to the eyes. 
R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 26-39-61 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S39:Wear eye / face protection. 
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
WGK Germany: 1
Hazard Note: Irritant

Specification

 Butanoic acid,2,2-bis(hydroxymethyl)- , its cas register number 10097-02-6. It also can be called 2,2-Bis(hydroxymethyl)butyric acid . Its classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].