7-Tridecanone

HCID 10015

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 462-18-0
Standard SMILES: CCCCCCC(=O)CCCCCC
InChIKey: ULIAPOFMBCCSPE-UHFFFAOYSA-N
Molecular formula: C13H26O
Average molar mass: 198.34 g/mol
Monoisotopic mass: 198.19836545

Overview

7-tridecanone has been reported in Schisandra chinensis with data available.

Names & identifiers

Preferred name: 7-Tridecanone
IUPAC: tridecan-7-one
English name: 7-TRIDECANONE
Molecular formula: C13H26O
Molecular weight: 198.34

Names & synonyms

7-TridecanoneTRIDECAN-7-ONEDihexyl ketoneEnanthoneHexyl ketoneDi-n-hexyl ketoneDIHEXADECYL KETONEL0RDD0T8DGhexylcarbonylhexylhexyl hexyl ketoneUNII-L0RDD0T8DGEINECS 207-324-3

Show more names

Tridecanonehexylketone7-decatrione7-Tridecanone>

AI3-11050NSC 77941BRN 17576724-01-00-03315 (Beilstein Handbook Reference)di-Normal-hexyl ketoneNSC-77941J113.365IDTXSID8022034

Database identifiers

CAS: 462-18-0
PubChem CID: 10015
DTXSID: DTXSID8022034
UNII: L0RDD0T8DG
EC Number: 207-324-3
Nikkaji: J113.365I

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 10
Heavy atoms: 14
Formal charge: 0
Complexity: 115

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 30 · 30-32.5 °C(lit.)
Boiling point: 264 °C · 264 °C(lit.)
Density: 0.825 g/mL · 0.825 g/mL at 25 °C(lit.)
refractive index: 1.4357 · 1.4357 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: powder to lump to clear liquid
color: White or Colorless to Light yellow
Odor: 100 % · at 100.00%. may blossom
FreezingPoint: 27 to · 27.0 to 31.0 ℃
InChI: InChI=1S/C13H26O/c1-3-5-7-9-11-13(14)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKey: ULIAPOFMBCCSPE-UHFFFAOYSA-N
SMILES: CCCCCCC(=O)CCCCCC
LogP: 5.053 · 5.053 (est)
CAS DataBase Reference: 462 · 462-18-0(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 0 RDD0T8DG · L0RDD0T8DG
EPA Substance Registry System: 7 · 7-Tridecanone (462-18-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
RTECS: 4577000 · YD4577000
HS Code: 2914.19 · 2914.19.0000
Storage Class: 11 · 11 - Combustible Solids
Toxicity: 3511 mg/kg · LDLo ivn-mus: 3511 mg/kg APTOA6 37,56,75

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: YD4577000
hs_code: 2914.19.0000
Toxicity: LDLo ivn-mus: 3511 mg/kg APTOA6 37,56,75
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications

UsesFinds but a little use in perfume compositions. It acts as a fixative - modifier with Coumarin, Benzophenone, Acetanisole etc. in New Mown Hay, Fougere, and other fragrance types.

Uses7-Tridecanone is an isomer of 2-Tridecanone which is a flavor component of many food products. 7-Tridecanone, however, is much less distributed. It is also used to study the toxicity of narcotic industrial chemicals.