CAS 75-83-2|2,2-dimethylbutane|NEOHEXANE|2,2-dimethylbutane|Neohexane|2,2-Dimethylbutane|2,2-二甲基丁烷|2,2-Dimethylbutane|新己烷

Molecular Formula

C₆H₁₄

Molecular Mass

86.17536

Exact Mass

86.10955045

InChI

InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3

InChIKey

HNRMPXKDFBEGFZ-UHFFFAOYSA-N

Canonic Smiles

CCC(C)(C)C

Isomeric Smiles

CCC(C)(C)C

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.8290668

LogD (pH = 7.4)

2.8290668

Log P

2.8290668

Molar Refractivity

29.2299

Polarizability

11.829248

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

IUPAC Traditional name

2,2-dimethylbutane

Synonyms

NEOHEXANENeohexane2,2-Dimethylbutane2,2-二甲基丁烷2,2-Dimethylbutane新己烷

IUPAC name

2,2-dimethylbutane

Beilstein Number

Wikipedia Title

MDL Number

MSDS Link

GHS Pictograms

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Hazardous to the aquatic environment

Acute hazard, category1

Chronic hazard, categories 1,2

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Hazardous to the aquatic environment

Acute hazard, category1

Chronic hazard, categories 1,2

DANGER

Danger

S2,S16,S29,S33

9-16-29-33-61-62

R11,R38,R51/53,R65,R67

11-38-51/53-65-67

1.2–7.7%

~7.7 %

Nature polluting (N)

1208

UN1208

210,261,273,301+310,331

P210-P261-P273-P301+P310-P331

P210-P241-P301+P310-P303+P361+P353-P405-P501A

225,304,315,336,411

H225-H304-H315-H336-H411

UN 1208 3/PG 2

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)

Product Information

Physical Property

No Data Available

Click here to submit data

No Data Available

Click here to submit data

MP Biomedicals

05208368

MP Biomedicals Rare Chemical collection

Sigma Aldrich

D151408

Packaging
100 g in glass bottle
5 g in ampule

39740

Packaging
100, 500 mL in glass bottle

No Data Available

Click here to submit data

IUPAC Traditional name

2,2-dimethylbutane

Synonyms

NEOHEXANENeohexane2,2-Dimethylbutane2,2-二甲基丁烷2,2-Dimethylbutane新己烷

IUPAC name

2,2-dimethylbutane

Beilstein Number

Wikipedia Title

MDL Number

MP Biomedicals Rare Chemical collection

Sigma Aldrich

D151408

Packaging
100 g in glass bottle
5 g in ampule

39740

Packaging
100, 500 mL in glass bottle

No Data Available

Click here to submit data

Safety Information

Product Information

Physical Property

Flammable (F)

Shelf Life

(limited shelf life, expiry date on the label)

Heat Capacity

189.67 J K^-1 mol^-1

Std enthalpy of formation

-214.4–-212.4 kJ mol^-1

Flash Point

-29 °C

-20.2 °F

-48°C(-54°F)

Partition Coefficient

3.51

Std enthalpy of combustion

-4.1494–-4.1476 MJ mol^-1

Henry Constant

6.5 nmol Pa^-1 kg^-1

Melting Point

-102.15 - -98.15°C (171 - 175 K)

-100 °C(lit.)

-100°C

Odor

Odorless

Vapor Pressure

36.88 kPa (at 20 °C)

5.35 psi ( 20 °C)

Refractive Index

1.369

n20/D 1.369(lit.)

n20/D 1.369

1.3690

Apperance

Colorless liquid

Auto Ignition Point

425 °C

797 °F

Vapor Density

2.97 (vs air)

Molecule

ID:108698