Butyl iodide

HCID 10962CAS 25267-27-0

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Basic information

Standard SMILES: CCCCI
InChIKey: KMGBZBJJOKUPIA-UHFFFAOYSA-N
Molecular formula: C4H9I
Average molar mass: 184.02 g/mol
Monoisotopic mass: 183.97489829

Overview

butyl iodide has been reported in Ascophyllum nodosum, Mastocarpus stellatus, and other organisms with data available.

Names & identifiers

Preferred name: Butyl iodide
IUPAC: 1-iodobutane
English name: 1-Iodobutane
Molecular formula: C4H9I
Molecular weight: 184.02

Names & synonyms

1-IodobutaneButyl iodide542-69-8N-BUTYL IODIDEButane, 1-iodo-607A6CC46RNSC-8420DTXSID70862157RefChem:829368DTXCID20810961208-824-41-iodo-butane

Show more names

Iodobutane1-LODOBUTANEn-C4H9I1-iodo-butan1-Butyljodidn-Butyliodidn-Iodobutane

Butane, iodo-1-JodbutanMFCD0000109825267-27-01-Jodbutan [Czech]1-BUTYLIODIDENSC 8420EINECS 208-824-4

Database identifiers

CAS: 25267-27-0、542-69-8
PubChem CID: 10962
DTXSID: DTXSID70862157
UNII: 607A6CC46R
EC Number: 208-824-4
Nikkaji: J2.644A

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 5
Formal charge: 0
Complexity: 13.1

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Aliphatics, Saturated

SpringerMaterials PropertiesSchoenflies notation

LogP3.08

Vapor Pressure13.9 [mmHg]

Physical DescriptionLiquid; [Merck Index] Colorless liquid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 103 °C · −103 °C(lit.)
Boiling point: 130 · 130-131 °C(lit.)
Density: 1.617 g/mL · 1.617 g/mL at 25 °C(lit.)
vapor density: 5 · ~5 (vs air)
vapor pressure: 18.5 hPa · 18.5 hPa (25 °C)
refractive index: 20 · n20/D 1.498(lit.)
Flash point: 92 °F · 92 °F
storage temp.: 30 °C · Store below +30°C.
solubility: alcohol: soluble
form: Liquid
color: Clear colorless to pale yellow or light pink
Water Solubility: Insoluble in water.
Thermal Conductivity: 0.09 W/ · 0.09 W/(m·K) at 25 ℃
Sensitive: Light Sensitive
Merck: 14 · 14,1573
BRN: 1420755 · 1420755
Henry's Law Constant: 6.9 · 6.9×10-4 mol/(m3Pa) at 25℃, Brockbank (2013)
Dielectric constant: 4.5 · 4.5(130℃)
Stability: Stable. Highly flammable. Incompatible with strong oxidizing agents. Light sensitive.
InChI: 1S/C4H9I/c1-2-3-4-5/h2-4H2,1H3
InChIKey: KMGBZBJJOKUPIA-UHFFFAOYSA-N
SMILES: CCCCI
CAS DataBase Reference: 542 · 542-69-8(CAS DataBase Reference)
FDA UNII: 607 A6CC46R · 607A6CC46R
NIST Chemistry Reference: 1 · Butane, 1-iodo-(542-69-8)
EPA Substance Registry System: 1 · Butane, 1-iodo- (542-69-8)
UNSPSC Code: 12352101 · 12352101
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 332 · H332-H315-H319-H226
Precautionary statements: 501 · P501-P240-P261-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P304+P340+P312-P403+P235
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 10 · 10-20-36/37/38-20/22
Safety Statements: 16 · 16-36-36/37/39-26
RIDADR: 1993 · UN 1993 3/PG 3
WGK Germany: 3 · 3
RTECS: 4400000 · EK4400000
F: 8 · 8
Hazard Note: Harmful
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29033080 · 29033080
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 InhalationFlam · Acute Tox. 3 InhalationFlam. 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

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 54 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Butane, 1-iodo-

1-Iodobutane: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant; Harmful by inhalation; [Alfa Aesar MSDS] See 1-Bromobutane and n-Butyl chloride.

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

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Toxicity DataLC50 (rat) = 6,100 mg/m3/4hr

Safety data

F: 8
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: EK4400000
ridadr: UN 1993 3/PG 3
hs_code: 29033080
risk_code: 10-20-36/37/38-20/22
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xn
hazard_note: Harmful
safety_code: 16-36-36/37/39-26
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H332-H315-H319-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: Acute Tox. 3 InhalationFlam. Liq. 3
Precautionary statements: P501-P240-P261-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P304+P340+P312-P403+P235

Chemistry & industry

Pharmacology

Metabolism/Metabolites1-iodobutane has known human metabolites that include butyl-glutathione.

Uses & manufacturing

General Manufacturing InformationButane, 1-iodo-: ACTIVE

Applications · 2 items

Uses1-Iodobutane was used in the synthesis of S-alkylated 5-(2-,3- and 4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol and 5-(2-,3- and 4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol. It is also used in wide range of medicals industrial applications as well as in human and animal nutrition products, pharmaceutical intermediates, polarizing films for Liquid Crystal Display (LCD) chemicals.

General DescriptionThermal chemistry of 1-iodobutane has been investigated on clean and hydrogen- and deuterium-predosed Pt(111) single-crystal surfaces by temperature-programmed desorption and reflection-absorption infrared spectroscopy.