Basic information
- CAS
13708-12-8- Standard SMILES
Cc1cccc2nccnc12- InChIKey
CQLOYHZZZCWHSG-UHFFFAOYSA-N- Molecular formula
- C9H8N2
- Average molar mass
- 144.17 g/mol
- Monoisotopic mass
- 144.06874826
Overview
5-methylquinoxaline is a quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted at C-5 with a methyl group.
Names & identifiers
- Preferred name
- 5-Methylquinoxaline
- IUPAC
- 5-methylquinoxaline
- English name
- 5-METHYLQUINOXALINE
- Molecular formula
- C9H8N2
- Molecular weight
- 144.17
Names & synonyms
5-Methylquinoxaline13708-12-8Quinoxaline, 5-methyl-FEMA No. 32035-methyl quinoxalineDTXSID4047090EINECS 237-246-58-methylquinoxalineL0AD7T152GCHEBI:1327995-methyl-1,4-naphthyridine8-methyl-1,4-naphthyridine
Show more names
FEMA 3203FEMA NUMBER 32035-METHYLQUINOXOLINE5-Methylquinoxaline>5-Methylquinoxaline,98%5-METHYLQUINOXALINE 99+%5 AND 6-METHYLQUINOXALINE
DTXCID20270905-METHYLQUINOXALINE [FHFI]RefChem:537341237-246-5MFCD000123355-Methyl-QuinoxalineUNII-L0AD7T152G5-Methyl-quinoxalin
Database identifiers
- CAS
13708-12-8- PubChem CID
- 61670
- DTXSID
DTXSID4047090- ChEMBL
CHEMBL3182614- ChEBI
CHEBI:132799- UNII
- L0AD7T152G
- EC Number
- 237-246-5
- Nikkaji
- J101.318A
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 25.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 136
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
FragrancesFragrance Ingredient (5-Methylquinoxaline) -> IFRA transparency List
LogP
2.04
2.04
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.102-1.128
Flavoring AgentsEU Flavoring substances
Solubility
freely soluble in water, organic solvents, oils
very soluble (in ethanol)
Boiling Point120 °C (15 mm Hg)
Melting Point20 - 21 °C
Refractive Index1.616-1.624
Physical Description
Liquid
colourless to light yellow liquid with a burnt, roasted, nutty, coffee odour
Collision Cross Section126.5 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID4047090]
Physicochemical properties
- Melting point
- 20 · 20-21 °C (lit.)
- Boiling point
- 120 °C/15 · 120 °C/15 mmHg (lit.)
- Density
- 1.125 g/mL · 1.125 g/mL at 25 °C
- FEMA
- 3203 · 3203 | 5-METHYLQUINOXALINE
- refractive index
- 20 · n20/D 1.62(lit.)
- FLAVIS Number
- 14.028 · 14.028 | 5-Methylquinoxaline
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 1.4 · 1.40±0.30(Predicted)
- color
- Light yellow to Yellow to Orange
- Specific Gravity
- 1.112 · 1.112
- Odor
- 0.1 % · at 0.10 % in dipropylene glycol. toasted roasted corn nutty coffee burnt
- Odor Type
- nutty
- biological source
- synthetic
- JECFA Number
- 798 · 798
- InChI
- 1S/C9H8N2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-6H,1H3
- InChIKey
- CQLOYHZZZCWHSG-UHFFFAOYSA-N
- SMILES
- Cc1cccc2nccnc12
- LogP
- 1.76 · 1.76
- CAS DataBase Reference
- 13708 · 13708-12-8(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 5 · 5-METHYLQUINOXALINE
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 0 AD7T152G · L0AD7T152G
- EPA Substance Registry System
- 5 · Quinoxaline, 5-methyl- (13708-12-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29339900 · 29339900
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 75.8% (141 of 186) of all reports.
Warning
H315 (24.2%): 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 186 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Quinoxaline, 5-methyl-
Regulation (EC) No 1831/2003 (amended)
Quinoxaline, 5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (24.2%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationQuinoxaline, 5-methyl-: ACTIVE
Applications
Description5-Methylquinoxaline has a burnt, roasted, nutty, roasted com, coffee odor.
OccurrenceReported found in coffee and roasted almonds
Uses5-Methylquinoxaline was used in the synthesis of 1,12-diphenyl-5-methyl-1,12,12a,12b-tetrahydrobis[1,2,4]triazolo[4,3-a:3′,4′-c]quinoxaline bis-cycloadducts.
General Description5-Methylquinoxaline has been identified as one of the key volatile aroma compounds in roasted almonds{170] and roasted coffee.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
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Additional notes
DefinitionChEBI: A quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted at C-5 with a methyl group.
Related reactions
6 records
Compound notes
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