Basic information
- CAS
1078-71-3- Standard SMILES
CCCCCCCc1ccccc1- InChIKey
LBNXAWYDQUGHGX-UHFFFAOYSA-N- Molecular formula
- C13H20
- Average molar mass
- 176.3 g/mol
- Monoisotopic mass
- 176.15650064
Overview
1-Phenylheptane is a member of benzenes.
Names & identifiers
- Preferred name
- Heptylbenzene
- IUPAC
- heptylbenzene
- English name
- n-Heptylbenzene
- Molecular formula
- C13H20
- Molecular weight
- 176.3
Names & synonyms
Heptylbenzene1078-71-3n-Heptylbenzene1-PHENYLHEPTANEBenzene, heptyl-1-heptylbenzeneHeptane, 1-phenyl-Heptane, 1(or 7)-phenyl-phenylheptaneMFCD0000954512UC21C7SNNSC-97413
Show more names
heptyl-benzenn-heptbenzene1-PHENYLHEPTANbenzene,heptyl-n-Peptylbenzene
Heptane, phenyl-UNII-12UC21C7SNheptyl-benzeneNSC97413EINECS 214-084-3NSC 974131-Phenylheptane, 98%SCHEMBL57721
Database identifiers
- CAS
1078-71-3- PubChem CID
- 14115
- DTXSID
DTXSID3061477- ChEBI
CHEBI:88592- UNII
- 12UC21C7SN
- EC Number
- 214-084-3
- Nikkaji
- J125.127I
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 101
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aromatic Hydrocarbons
SpringerMaterials PropertiesBoiling point
LogP5.37
Vapor Pressure0.03 [mmHg]
Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 48 °C · −48 °C(lit.)
- Boiling point
- 233 °C · 233 °C(lit.)
- Density
- 0.86 g/mL · 0.86 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.485(lit.)
- Flash point
- 203 °F · 203 °F
- storage temp.
- Store at room temperature
- form
- clear liquid
- color
- Colorless to Almost colorless
- Specific Gravity
- 0.86 · 0.860
- BRN
- 1905782 · 1905782
- Henry's Law Constant
- 2.7 · 2.7×10-4 mol/(m3Pa) at 25℃, Brockbank (2013)
- Stability
- Stable. Incompatible with strong oxidizing agents. Combustible.
- InChI
- 1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3
- InChIKey
- LBNXAWYDQUGHGX-UHFFFAOYSA-N
- SMILES
- CCCCCCCc1ccccc1
- CAS DataBase Reference
- 1078 · 1078-71-3(CAS DataBase Reference)
- FDA UNII
- 12 UC21C7SN · 12UC21C7SN
- NIST Chemistry Reference
- n-Heptylbenzene(1078-71-3)
- EPA Substance Registry System
- Heptylbenzene (1078-71-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H361-H372-H410
- Precautionary statements
- 201 · P201-P264-P280-P301+P330+P331-P312
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- Hazard Codes
- N
- Risk Statements
- 50 · 50/53
- Safety Statements
- 23 · 23-24/25-61-60
- RIDADR
- 3082 · UN 3082 9/PG 3
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 9 · 9
- PackingGroup
- III
- HS Code
- 29029090 · 29029090
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 1 Aquatic · Aquatic Acute 1Aquatic Chronic 1
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 7.1% (3 of 42) of reports.
Warning
H400 (92.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
DOT Hazard Classification
n-Heptylbenzene
Marine pollutant
Hazard Classes and CategoriesAquatic Acute 1 (92.9%)
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3082 9/PG 3
- hs_code
- 29029090
- risk_code
- 50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- hazard_code
- N
- safety_code
- 23-24/25-61-60
- hazard_class
- 9
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H302-H361-H372-H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P201-P264-P280-P301+P330+P331-P312
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, heptyl-: ACTIVE
Applications
Uses1-Phenylheptane is used in zirconia and titania based stationary phase capillary HTLC, to separate alkyl benzene derivatives using an acetonitrile-water eluent.
General DescriptionHeptylbenzene (1-Phenylheptane) forms charge-transfer complexes with fluoranil and 1,3,5-trinitrobenzene.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 1-Phenylheptane is a member of benzenes.
Related reactions
49 records
Compound notes
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