CAS 626-88-0 Pentane, 1-bromo-4-methyl- (HCID 69385)

Names & identifiers

Preferred name: Pentane, 1-bromo-4-methyl-
IUPAC: 1-bromo-4-methylpentane
English name: 1-Bromo-4-methylpentane
Molecular formula: C6H13Br
Molecular weight: 165.07

Names & synonyms

1-Bromo-4-methylpentane626-88-04-Methylpentyl bromidePentane, 1-bromo-4-methyl-EINECS 210-968-8NSC 159166DTXSID8060826RefChem:859889DTXCID0043424210-968-81-bromo-4-methyl-pentaneMFCD00013544

Show more names

Bromomethylpentane1-Bromo-4-methylpent1-brom-4-methylpentan1-bromo-5-methylpentaneIsopentylmethyl bromide1-bromo-4-methyl-pentan

1-BROMO-4-METHYL PENTANENSC159166SCHEMBL388997Br(CH2)3CH(CH3)21-Bromo-4-methylpentane, 97%AKOS009156804NSC-159166O10389

Database identifiers

CAS: 626-88-0
PubChem CID: 69385
DTXSID: DTXSID8060826
EC Number: 210-968-8
Nikkaji: J94.878K

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 33.2

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: -44.22 °C · -44.22°C (estimate)
Boiling point: 146 °C · 146 °C (lit.)
Density: 1.134 g/mL · 1.134 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.446(lit.)
Flash point: 112 °F · 112 °F
storage temp.: 2 · 2-8°C
form: clear liquid
color: Colorless to Almost colorless
InChI: 1S/C6H13Br/c1-6(2)4-3-5-7/h6H,3-5H2,1-2H3
InChIKey: XZKFBZOAIGFZSU-UHFFFAOYSA-N
SMILES: CC(C)CCCBr
CAS DataBase Reference: 626 · 626-88-0(CAS DataBase Reference)
NIST Chemistry Reference: 1 · Pentane, 1-bromo-4-methyl-(626-88-0)
EPA Substance Registry System: 1 · Pentane, 1-bromo-4-methyl- (626-88-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H302-H319
Precautionary statements: 210 · P210-P301+P312+P330-P305+P351+P338
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,N
Risk Statements: 10 · 10-51/53-36-22
Safety Statements: 16 · 16-36-61-26
RIDADR: 1993 · UN 1993 3/PG 3
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 2903.39 · 2903.39.1550
HazardClass: 3 · 3
PackingGroup: III
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Flam. 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, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P351+P338, P330, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
hs_code: 2903.39.1550
risk_code: 10-51/53-36-22
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xn,N
safety_code: 16-36-61-26
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H302-H319
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: Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3
Precautionary statements: P210-P301+P312+P330-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPentane, 1-bromo-4-methyl-: ACTIVE

Applications · 2 items

Uses1-Bromo-4-methylpentane is an alkylating agent. It can be used in organic synthesis diethyl 2-(4′-methylpentyl)malonate; 1,3-bis(4-(isopentyloxy)phenyl)urea, 1,3-bis(4-(isopentyloxy)phenyl)thiourea.

General Description1-Bromo-4-methylpentane can be synthesized by treating 4-methyl-1-pentanol with phosphorous tribromide. The conformational analysis of its liquid-state and solid-state IR and Raman spectra and showed the presence of a mixture of PC,PH, and P′H conformers.