3,3-Dimethyl-1-butanol (HCID 12233)

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 properties

XLogP: 1.6
Topological polar surface area: 20.2 Å²
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
Water Solubility: Slightly soluble in water.
BRN: 1731466 · 1731466
Henry's Law Constant: 1 · 1.0×10-1 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI: 1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3
InChIKey: DUXCSEISVMREAX-UHFFFAOYSA-N
SMILES: CC(C)(C)CCO
CAS DataBase Reference: 624 · 624-95-3(CAS DataBase Reference)
FDA UNII: 543 OYD666T · 543OYD666T
NIST Chemistry Reference: 1 · 1-Butanol, 3,3-dimethyl-(624-95-3)
EPA Substance Registry System: 3 · 3,3-Dimethyl-1-butanol (624-95-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 210 · P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501-P241-P280a-P501a
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Risk Statements: 10 · 10
Safety Statements: 23 · 23-24/25-23/24/25
RIDADR: 1987 · UN 1987 3/PG 3
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 3.2 · 3.2
PackingGroup: III
HS Code: 29051990 · 29051990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

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: 3.2
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501-P241-P280a-P501a

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.