Basic information
- CAS
25773-40-4- Standard SMILES
COc1nccnc1C(C)C- InChIKey
NTOPKICPEQUPPH-UHFFFAOYSA-N- Molecular formula
- C8H12N2O
- Average molar mass
- 152.19 g/mol
- Monoisotopic mass
- 152.09496301
Overview
2-isopropyl-3-methoxypyrazine has been reported in Zingiber mioga, Panax notoginseng, and other organisms with data available.
Names & identifiers
- Preferred name
- 2-Isopropyl-3-methoxypyrazine
- IUPAC
- 2-methoxy-3-propan-2-ylpyrazine
- English name
- 2-Isopropyl-3-methoxypyrazine
- Molecular formula
- C8H12N2O
- Molecular weight
- 152.19
Names & synonyms
2-ISOPROPYL-3-METHOXYPYRAZINE25773-40-42-Methoxy-3-isopropylpyrazine2-methoxy-3-propan-2-ylpyrazine3-isopropyl-2-methoxypyrazinePyrazine, 2-methoxy-3-(1-methylethyl)-2-methoxy-3-(propan-2-yl)pyrazine1FL7L111A6DTXSID4067147FEMA NO. 3358, 3-METHOXY-RefChem:909968DTXCID8037388
Show more names
Bean pyrazineFEMA 335847527-uFEMA NUMBER 3358Thymol Impurity?393-Methoxy-2-isopropylpyrazine
247-256-1MFCD000061351qy22-methoxy-3-(1-methylethyl)pyrazineUNII-C90S36R5GY2-Isopropyl-3-methoxypyrazine, 97%GS2586DS-4678
Database identifiers
- CAS
25773-40-4、93905-03-4- PubChem CID
- 33166
- DTXSID
DTXSID4067147- ChEMBL
CHEMBL96852- UNII
- 1FL7L111A6
- EC Number
- 247-256-1、299-837-4
- Nikkaji
- J126.471K
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 35 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 117
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
FragrancesFragrance Ingredient (2-Methoxy-3(5 and 6)-isopropylpyrazine) -> IFRA transparency List
Flavoring Agents
EU Flavoring substances
EU Flavoring substances
Boiling Point120.00 to 125.00 °C. @ 20.00 mm Hg
Physicochemical properties
- Boiling point
- 120 · 120-125 °C (20 mmHg)
- Density
- 0.996 g/mL · 0.996 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.494(lit.)
- FEMA
- 3358 · 3358 | 2-METHOXY-3(5 AND 6)-ISOPROPYLPYRAZINE
- FLAVIS Number
- 14.057 · 14.057 | 2-Isopropyl-3-methoxypyrazine
- Flash point
- 152 °F · 152 °F
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 0.81 · 0.81±0.10(Predicted)
- form
- clear liquid
- color
- Colorless to Orange to Green
- Odor
- green pea odor
- biological source
- synthetic
- Odor Type
- earthy
- JECFA Number
- 790 · 790
- Henry's Law Constant
- 2.1 · 2.1×101 mol/(m3Pa) at 25℃, Wu et al. (2022)
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3
- InChIKey
- NTOPKICPEQUPPH-UHFFFAOYSA-N
- SMILES
- COc1nccnc1C(C)C
- LogP
- 2.37 · 2.37
- CAS DataBase Reference
- 25773 · 25773-40-4(CAS DataBase Reference)
- FDA UNII
- 1 FL7L111A6 · 1FL7L111A6
- NIST Chemistry Reference
- 2 · Pyrazine, 2-methoxy-3-(1-methylethyl)-(25773-40-4)
- EPA Substance Registry System
- 2 · Pyrazine, 2-methoxy-3-(1-methylethyl)- (25773-40-4)
- UNSPSC Code
- 77101502 · 77101502
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,T,F
- Risk Statements
- 36 · 36/37/38-39/23/24/25-23/24/25-11
- Safety Statements
- 26 · 26-36/37/39-24/25-45-36/37-16-7-36/37/38
- RIDADR
- 1230 · UN 1230 3/PG 2
- WGK Germany
- 3 · 3
- 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
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 5.9% (86 of 1452) of reports.
Warning
H302 (88.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1452 reports by companies from 10 notifications to the ECHA C&L Inventory.
Warning
Hazard information
Regulatory Information
Chemical: Pyrazine, 2-methoxy-3-(1-methylethyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Pyrazine, 2-methoxy-3-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Pyrazine, methoxy(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Pyrazine, 2-methoxy-3-(1-methylethyl)-: Environment tier I assessment
Hazard Classes and Categories
Acute Tox. 4 (88.8%)
Skin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1230 3/PG 2
- hs_code
- 29339900
- risk_code
- 36/37/38-39/23/24/25-23/24/25-11
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,T,F
- safety_code
- 26-36/37/39-24/25-45-36/37-16-7-36/37/38
- 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-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationPyrazine, 2-methoxy-3-(1-methylethyl)-: ACTIVE
Applications
UsesRefer to the productμs Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.
General Description2-Isopropyl-3-methoxypyrazine, a taste and odor compound, was determined by headspace solid-phase microextraction (SPME) coupled with gas chromatography-mass spectrometry.
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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北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [email protected]
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TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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