Basic information
- Standard SMILES
CCCCCI- InChIKey
BLXSFCHWMBESKV-UHFFFAOYSA-N- Molecular formula
- C5.H11.I
- Average molar mass
- 198.05 g/mol
- Monoisotopic mass
- 197.99054835
Overview
1-iodopentane has been reported in Ascophyllum nodosum, Mastocarpus stellatus, and other organisms with data available.
Names & identifiers
- Preferred name
- 1-Iodopentane
- IUPAC
- 1-iodopentane
- English name
- 1-Iodopentane
- Molecular formula
- C5H11I
- Molecular weight
- 198.05
Names & synonyms
1-IODOPENTANE628-17-1n-Amyl iodideAmyl iodidePentyl iodiden-Pentyl iodidePentane, 1-iodo-1-Pentyl iodide1-Jodpentan1-Jodpentan [Czech]NSC 79011-iodo-pentane
Show more names
n-C5H11I1-jodpentane1-iodo-pentan1-pentyliodide
EINECS 211-030-0MFCD00001100GQ3RVU6PSCNSC-7901iodopentanepentyliodideAmyljodidn-pentyliodide
Database identifiers
- CAS
628-17-1- PubChem CID
- 12335
- DTXSID
DTXSID1060849- UNII
- GQ3RVU6PSC
- EC Number
- 211-030-0
- Nikkaji
- J6.876D
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 19.9
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Aliphatics, Saturated
SpringerMaterials PropertiesBoiling point
LogP3.62
Density1.5161 @ 20°C
Boiling Point157 °C @760 [mm Hg]
Vapor Pressure4.39 [mmHg]
Physical DescriptionClear light red liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- -86 °C · -86°C
- Boiling point
- 154 · 154-155 °C(lit.)
- Density
- 1.517 g/mL · 1.517 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.495(lit.)
- Flash point
- 124 °F · 124 °F
- storage temp.
- Flammables area
- form
- Liquid
- color
- Clear colorless to yellow
- Water Solubility
- Insoluble in water.
- Thermal Conductivity
- 0.092 W/ · 0.092 W/(m·K) at 25 ℃
- Sensitive
- Light Sensitive
- BRN
- 1730982 · 1730982
- Henry's Law Constant
- 5.9 · 5.9×10-4 mol/(m3Pa) at 25℃, Keshavarz et al. (2022)
- Dielectric constant
- 5.81 · 5.8099999999999996
- InChI
- 1S/C5H11I/c1-2-3-4-5-6/h2-5H2,1H3
- InChIKey
- BLXSFCHWMBESKV-UHFFFAOYSA-N
- SMILES
- CCCCCI
- CAS DataBase Reference
- 628 · 628-17-1(CAS DataBase Reference)
- FDA UNII
- 3 RVU6PSC · GQ3RVU6PSC
- NIST Chemistry Reference
- 1 · Pentane, 1-iodo-(628-17-1)
- EPA Substance Registry System
- 1 · Pentane, 1-iodo- (628-17-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H226
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 10 · 10-36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 1993 · UN 1993 3/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 2975600 · SA2975600
- F
- 8 · 8
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29033080 · 29033080
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 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
Warning
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, P319, 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information1-Iodopentane: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LD50 (mouse) = 489 mg/kg; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS] See n-Butyl chloride.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety & protection
Protective Action Criteria (PAC)
5.7 [mg/m3]
63 [mg/m3]
380 [mg/m3]
Safety data
- F
- 8
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SA2975600
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29033080
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- 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
- Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
Chemistry & industry
Pharmacology
Metabolism/Metabolites1-iodopentane has known human metabolites that include pentyl-glutathione.
Uses & manufacturing
General Manufacturing InformationPentane, 1-iodo-: ACTIVE
Applications
Uses1-Iodopentane (pentyl iodide) was used in the preparation of 1-pentyl radical by shock heating process.
Upstream & downstream products
Upstream raw materials
Downstream products
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