Basic information
- CAS
26215-90-7- Standard SMILES
CCCCCCCCCC(=O)CCC- InChIKey
JWSRUPAFLPWLNO-UHFFFAOYSA-N- Molecular formula
- C13H26O
- Average molar mass
- 198.34 g/mol
- Monoisotopic mass
- 198.19836545
Overview
Tridecan-4-one has been reported in Houttuynia cordata and Capillipedium parviflorum with data available.
Names & identifiers
- Preferred name
- 4-Tridecanone
- IUPAC
- tridecan-4-one
- English name
- 4-Tridecanone
- Molecular formula
- C13H26O
- Molecular weight
- 198.34
Names & synonyms
4-TridecanoneTridecan-4-onen-Nonyl n-propyl ketoneEINECS 247-519-0DTXSID80180854NSC 158500Tridecan4oneRefChem:100554DTXCID20103345247-519-0JWSRUPAFLPWLNO-UHFFFAOYSA-N26215-90-7
Show more names
ridecan-4-one4-Tridecanone,98%n-Propyl n-nonyl ketone
MFCD00027351CHEMBL1922860NSC-158500tridecane-4-oneNonyl propyl ketoneNSC1585004-Tridecanone, AldrichCPRSCHEMBL5745590
Database identifiers
- CAS
26215-90-7- PubChem CID
- 98673
- DTXSID
DTXSID80180854- ChEMBL
CHEMBL1922860- UNII
- Q63W356HC2
- EC Number
- 247-519-0
- Nikkaji
- J307.794B
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 10
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 129
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aliphatic Ketones, Other
Physical DescriptionWhite solid or melt; mp = 18-19 deg C; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 18 · 18-19°C
- Boiling point
- 260.68 °C · 260.68°C (estimate)
- Density
- 0.8275 · 0.8275 (estimate)
- refractive index
- 1.4356 · 1.4356 (estimate)
- form
- solid
- InChI
- 1S/C13H26O/c1-3-5-6-7-8-9-10-12-13(14)11-4-2/h3-12H2,1-2H3
- InChIKey
- JWSRUPAFLPWLNO-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCC(=O)CCC
- LogP
- 5.053 · 5.053 (est)
- FDA UNII
- 63 W356HC2 · Q63W356HC2
- UNSPSC Code
- 12352200 · 12352200
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummarySee 2-Undecanone.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Suppliers7 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
成都卡麦尔医药科技有限公司028-67136579 15828051124 · [email protected]
大连锐盈科技有限公司0411-86907150 15940963210 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
1 records
Compound notes
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