CAS 40474-98-4 1-Iodohexadecane (HCID 11007)

Overview

1-iodohexadecane has been reported in Vernonanthura patens with data available.

Names & identifiers

Preferred name: 1-Iodohexadecane
IUPAC: 1-iodohexadecane
English name: 1-Iodohexadecane
Molecular formula: C16H33I
Molecular weight: 352.34

Names & synonyms

1-IODOHEXADECANE544-77-4Hexadecane, 1-iodo-JO95X48M8ODTXSID0049317DTXCID9029273RefChem:433278208-879-4Cetyl iodideHexadecyl iodide1-iodo-hexadecane40474-98-4

Show more names

1-Jodhexadecan1-iodo-hexadecan1-HexadecyljodidHexadecane,1-iodo-1-Iodohexadecane>1-Iodohexadecane,95%

UNII-JO95X48M8OMFCD00001089EINECS 208-879-4Hexadecane, iodo-n-Hexadecyl iodide1-Iodohexadecane; Cetyl iodide; Hexadecyl iodideiodohexadecaneCetyljodid

Database identifiers

CAS: 40474-98-4、544-77-4
PubChem CID: 11007
DTXSID: DTXSID0049317
ChEMBL: CHEMBL1233571
UNII: JO95X48M8O
EC Number: 208-879-4
Nikkaji: J95.915D

Properties

Computed structural properties

XLogP: 9.6
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 14
Heavy atoms: 17
Formal charge: 0
Complexity: 123

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Aliphatics, Saturated

SpringerMaterials PropertiesBoiling point

Physical DescriptionColorless or pale yellow liquid or melt; mp = 21-23 deg C; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 21 · 21-23 °C(lit.)
Boiling point: 206 · 206-207 °C10 mm Hg(lit.)
Density: 1.121 g/mL · 1.121 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4806(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · Keep in dark place,Sealed in dry,2-8°C
solubility: 0.02 μg/l · 0.02 μg/l practically insoluble
form: powder to lump to clear liquid
color: White or Colorless to Yellow
Water Solubility: Insoluble in water.
Sensitive: Light Sensitive
Dielectric constant: 3.3 · 3.3(20℃)
Stability: Stable, but light sensitive. Incompatible with strong bases, strong oxidizing agents.
InChI: 1S/C16H33I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3
InChIKey: KMWHQYDMBYABKL-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCCCI
CAS DataBase Reference: 544 · 544-77-4(CAS DataBase Reference)
FDA UNII: 95 X48M8O · JO95X48M8O
EPA Substance Registry System: 1 · Hexadecane, 1-iodo- (544-77-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 9 · GHS09
Signal word: Warning
Hazard statements: 410 · H410
Precautionary statements: 273 · P273-P391-P501
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
RIDADR: 3082 · UN 3082 9 / PGIII
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29033990 · 29033990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 Aquatic · Aquatic Acute 1Aquatic Chronic 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Hexadecane, 1-iodo-

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

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Hexadecane.

Hazard Classes and CategoriesSkin Irrit. 2 (97.5%)

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 3082 9 / PGIII
hs_code: 29033990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS09
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H410
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1
Precautionary statements: P273-P391-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationHexadecane, 1-iodo-: ACTIVE

Applications · 2 items

Uses1-Iodohexadecane, is used as an ionic liquid for electrochemical applications. It is also used in detection methods as primer and probe design instrumentation applications guide in qPCR Technic.

Uses1-Iodohexadecane was used in the synthesis of alkyl immidazolium surfactants, 1-hexadecyl-imidazolium (Imm-C16) and dihexadecyl-imidazolium (Imm-2C16). It was also used in the chemical synthesis of 1-O-hexadecyl dihydroxyacetone-3-phosphate.