3,3-Dimethyl-1-butanol
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Basic information
- CAS
26401-20-7- Standard SMILES
CC(C)(C)CCO- InChIKey
DUXCSEISVMREAX-UHFFFAOYSA-N- Molecular formula
- C6H14O
- Average molar mass
- 102.17 g/mol
- Monoisotopic mass
- 102.10446507
Overview
structure
Names & identifiers
- Preferred name
- 3,3-Dimethyl-1-butanol
- IUPAC
- 3,3-dimethylbutan-1-ol
- English name
- 3,3-Dimethyl-1-butanol
- Molecular formula
- C6H14O
- Molecular weight
- 102.17
Names & synonyms
3,3-DIMETHYL-1-BUTANOL3,3-Dimethylbutan-1-ol624-95-31-Butanol, 3,3-dimethyl-DTXSID3060796543OYD666TNSC-54158RefChem:485455DTXCID0043347210-872-63,3-DimethylbutanolNeohexanol
Show more names
3,3-dimethyl-1-butanoDimethylbutanolNeotame Impurity 2Neohexanol|||DMB|||DMB
MFCD000029283,3-Dimethyl-butan-1-olC6H14OCHEMBL2502926401-20-7tert-Hexanoltert-HEXYL ALCOHOLEINECS 210-872-6
Database identifiers
- CAS
26401-20-7、624-95-3- PubChem CID
- 12233
- DTXSID
DTXSID3060796- ChEMBL
CHEMBL25029- UNII
- 543OYD666T
- EC Number
- 210-872-6
- Nikkaji
- J94.875F
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 42.6
Experimental & physicochemical properties
SolventsSolvents -> Alcohols (<C12)
SpringerMaterials PropertiesBoiling point
LogP1.57
Physical DescriptionColorless liquid with an odor like alcohol; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 60 °C · −60 °C(lit.)
- Boiling point
- 143 °C · 143 °C(lit.)
- Density
- 0.844 g/mL · 0.844 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.414(lit.)
- Flash point
- 118 °F · 118 °F
- storage temp.
- 2 · 2-8°C
- form
- clear liquid
- pka
- 15.17 · 15.17±0.10(Predicted)
- color
- Colorless to Almost colorless
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazards SummaryAcute inhalation of 270 mg/m3 causes cough in humans; Causes tetany and dyspnea in intraperitoneal lethal-dose studies of rats; [RTECS] May cause irritation; [Alfa Aesar MSDS] See 2-Methyl-1 butanol.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1987 3/PG 3
- hs_code
- 29051990
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 23-24/25-23/24/25
- hazard_class
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1-Butanol, 3,3-dimethyl-: ACTIVE
Applications
Uses3,3-Dimethyl-1-butanol, is an organic building block used for the synthesis of various pharmaceutical compounds. It is an important intermediate in the synthesis of Neotame, an enhanced sweetening agent.
General Description3,3-Dimethyl-1-butanol is a glass forming material. The molecular dynamics of 3,3-dimethyl-1-butanol was studied.
Upstream & downstream products
Downstream products
Related reactions
45 records
Compound notes
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