Heptanophenone

HCID 74282

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1671-75-6
Standard SMILES: CCCCCCC(=O)c1ccccc1
InChIKey: UXMQORVHJMUQFD-UHFFFAOYSA-N
Molecular formula: C13H18O
Average molar mass: 190.28 g/mol
Monoisotopic mass: 190.1357652

Overview

Heptanophenone is an aromatic ketone.

Names & identifiers

Preferred name: Heptanophenone
IUPAC: 1-phenylheptan-1-one
English name: Heptanophenone
Molecular formula: C13H18O
Molecular weight: 190.28

Names & synonyms

Heptanophenone1-Phenylheptan-1-one1-Heptanone, 1-phenyl-1-Phenyl-1-heptanoneEnanthophenoneHexyl Phenyl Ketonen-HeptanophenoneDTXSID9048194UNII-KX07WP06JYKX07WP06JYn-Hexyl phenyl ketone1-PHENYLHEPTANONE

Show more names

phenylheptanoneHeptanophenone>Heptanophenone 98%1-phenyl-1-heptanonHeptanophenone, 98+%

EINECS 216-802-01-OXO-1-PHENYLHEPTANEDTXCID0028169RefChem:145689UXMQORVHJMUQFD-UHFFFAOYSA-N1671-75-6MFCD000095391-phenyl-heptan-1-one

Database identifiers

CAS: 1671-75-6
PubChem CID: 74282
DTXSID: DTXSID9048194
ChEMBL: CHEMBL3184477
ChEBI: CHEBI:167824
UNII: KX07WP06JY
EC Number: 216-802-0
Nikkaji: J12.311K

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 6
Heavy atoms: 14
Formal charge: 0
Complexity: 157

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point: 17 °C · 17 °C (lit.)
Boiling point: 155 °C/15 · 155 °C/15 mmHg (lit.)
Density: 0.946 g/mL · 0.946 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.5077(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · Storage temp. 2-8°C
form: Liquid
color: Clear slightly yellow to yellow
BRN: 1865692 · 1865692
InChI: InChI=1S/C13H18O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKey: UXMQORVHJMUQFD-UHFFFAOYSA-N
SMILES: C(C1=CC=CC=C1)(=O)CCCCCC
CAS DataBase Reference: 1671 · 1671-75-6(CAS DataBase Reference)
FDA UNII: 7 WP06JY · KX07WP06JY
EPA Substance Registry System: Heptanophenone (1671-75-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29143900 · 29143900
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 77 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
hs_code: 29143900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 10 - Combustible liquids
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1-Heptanone, 1-phenyl-: INACTIVE

Applications · 3 items

Uses1-Phenyl-1-heptanone is a useful building block for organic synthesis.

UsesHeptanophenone was employed as test compound to compare the kinetic performance of monolithic and fused-core capillary C(18) columns in isocratic-elution liquid chromatography.

General DescriptionHeptanophenone is an alkyl phenyl ketone and its inhibitory effect on carbonyl reductase activity in pig heart has been examined.