Basic information
- Standard SMILES
CCCCCCCCCCCCC=O- InChIKey
BGEHHAVMRVXCGR-UHFFFAOYSA-N- Molecular formula
- C13H26O
- Average molar mass
- 198.34 g/mol
- Monoisotopic mass
- 198.19836545
Overview
Tridecanal is a long-chain fatty aldehyde that is tridecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It has a role as a volatile oil component and a human metabolite. It is a n-alkanal, a saturated fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a tridecane.
Names & identifiers
- Preferred name
- Tridecanal
- IUPAC
- tridecanal
- English name
- Tridecanal
- Molecular formula
- C13H26O
- Molecular weight
- 198.34
Names & synonyms
TRIDECANAL10486-19-8Tridecyl aldehyde1-Tridecanaln-tridecanalTridecanaldehyden-TridecylaldehydeTridecane aldehydeUNII-193923TA82EINECS 234-004-0TRIDECANAL [FHFI]193923TA82
Show more names
AVALONE M1-TridecanoneTridecanal >TRIDECANAL 95+%TRIDECYLALDEHYDEN-TRIDECANALDEHYDE
DTXSID4021682FEMA NO. 4335CHEBI:89816aldehyde 13-13RefChem:191439DTXCID501682234-004-0BGEHHAVMRVXCGR-UHFFFAOYSA-N
Database identifiers
- CAS
10486-19-8- PubChem CID
- 25311
- DTXSID
DTXSID4021682- ChEMBL
CHEMBL2228568- ChEBI
CHEBI:89816- UNII
- 193923TA82
- EC Number
- 234-004-0
- Nikkaji
- J97.278I
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 11
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 110
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aldehydes
LipidsFatty Acyls [FA] -> Fatty aldehydes [FA06]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Tridecanal) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Boiling Point132.00 to 136.00 °C. @ 8.00 mm Hg
Melting Point14 °C
Physical Description
Melting point = 14 deg C; [ChemIDplus] Liquid; [Alfa Aesar MSDS]
Liquid
Physicochemical properties
- Melting point
- 15 °C · 15°C
- Boiling point
- 132 · 132-136 °C8 mm Hg(lit.)
- Density
- 0.835 g/mL · 0.835 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.437(lit.)
- FEMA
- 4335 · 4335 | TRIDECANAL
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- Water Solubility
- Insoluble in water
- form
- Liquid
- color
- White or Colorless to Light yellow
- Odor
- 1 % · at 1.00 % in dipropylene glycol. fresh clean aldehydic soapy citrus petal waxy grapefruit peel
- Odor Type
- aldehydic
- biological source
- synthetic
- Sensitive
- Air Sensitive
- JECFA Number
- 2301 · 2301
- Henry's Law Constant
- 5.8 · 5.8×10-3 mol/(m3Pa) at 25℃, Yaws (2003)
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3
- InChIKey
- BGEHHAVMRVXCGR-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCC=O
- LogP
- 5.69 · 5.69
- CAS DataBase Reference
- 10486 · 10486-19-8(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- TRIDECANAL
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 193923 TA82 · 193923TA82
- NIST Chemistry Reference
- Tridecanal(10486-19-8)
- EPA Substance Registry System
- Tridecanal (10486-19-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H317-H319-H335
- Precautionary statements
- 261 · P261-P264-P280-P304+P340+P312-P333+P313-P337+P313
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 2912.19 · 2912.19.5000
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (17.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P264+P265, P271, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 136 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Tridecanal
Tridecanal: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [Alfa Aesar MSDS]
Peroxide Forming Chemical
Tridecanal
D*: Other compounds that may form peroxides
Bretherick's
A mixture of isomers was reported to have ignited after extended contact with air. See Bretherick's.
Steele, A. B. et al., Chem. Engrg., 1959, 66(4), 160
Hazard Classes and CategoriesSkin Corr. 1B (17.6%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2912.19.5000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H317-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P261-P264-P280-P304+P340+P312-P333+P313-P337+P313
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationTridecanal: ACTIVE
Applications
OccurrenceReported found in angelica seed oil CO2 extract (0.50%), blood orange oil (Citrus senensis L. var. Sanguinello) Italy (trace), blood orange oil (Citrus senensis L. var. Tarocco) Italy (trace), blood orange oil Italy (trace), cistus oil (0.1%), coriander leaf oil (1.43–1.44%), Herniaria incana Lam. oil Greece (5.80%), orange peel oil sweet c.p. blond Italy (trace), and witch hazel leaf oil (0.24%).
UsesTridecanal is a model compound in the nonradioactive assay/RP-HPLC-fluorescence analysis of aliphatic aldehydes employing the Hantzsch reaction.
General DescriptionThe uptake of NO(3) on solid tridecanal was studied.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: Tridecanal is a long-chain fatty aldehyde that is tridecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It has a role as a human metabolite and a volatile oil component. It is a saturated fatty aldehyde, a n-alkanal and a long-chain fatty aldehyde. It derives from a hydride of a tridecane.
Related reactions
15 records
Linked notes
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