Basic information
- CAS
34545-88-5- Standard SMILES
CC1=CC2=CC(=O)CCC2CC1- InChIKey
NGSXTBFUMNXJDK-UHFFFAOYSA-N- Molecular formula
- C11H14O
- Average molar mass
- 162.23 g/mol
- Monoisotopic mass
- 162.10446507
Names & identifiers
- Preferred name
- 7-Methyl-4,4a,5,6-tetrahydro-2(3H)-naphthalenone
- IUPAC
- 7-methyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
- English name
- 7-Methyl-4,4a-5,6-tetrahydro-2(3H)naphthalenone
- Molecular formula
- C11H14O
- Molecular weight
- 162.23
Names & synonyms
34545-88-5coconut naphthalenoneFEMA No. 37157-Methyl-4,4a,5,6-tetrahydro-2(3H)-naphthalenoneKUMARONE4TIV4S045F2(3H)-Naphthalenone, 4,4A,5,6-tetrahydro-7-methyl-EINECS 252-079-8NSC-757647-Methyl-4,4a,5,6-tetrahydro-2(3H)-naphalenone4,4a,5,6-Tetrahydro-7-methylnaphthalene-2(3H)-one4,4A,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone
Show more names
FEMA 37157-METHYL-4,4a-5,6-TETRAHYDRO-2(3H)NAPHALENONE7-Methyl-4,4a-5,6-tetrahydro-2(3H)naphthalenone4,4a,5,6-Tetrahydro-7-methylnaphthalen-2(3H)-one
NSC 757647-METHYL-4,4A,5,6-TETRAHYDRO-2(3H)-NAPHTHALENONE [FHFI]RefChem:546832(+-)-7-METHYL-4,4A,5,6-TETRAHYDRO-2(3H)-NAPHTHALENONE7-METHYL-4,4A,5,6-TETRAHYDRO-2(3H)-NAPHTHALENONE, (+-)-252-079-87-methyl-4,4a,5,6-tetrahydronaphthalen-2(3H)-one4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone
Database identifiers
- CAS
34545-88-5- PubChem CID
- 61935
- DTXSID
DTXSID90865721- ChEBI
CHEBI:197274- UNII
- 4TIV4S045F
- EC Number
- 252-079-8
- Nikkaji
- J250.912A
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 271
Experimental & physicochemical properties
Solubility
Soluble in ether, fat; Insoluble in water
Soluble (in ethanol)
Boiling Point305.00 to 306.00 °C. @ 760.00 mm Hg
Melting Point36.00 to 37.00 °C. @ 760.00 mm Hg
Physical DescriptionLight yellow crystaline powder; Sweet coumarin-like aroma
Physicochemical properties
- FEMA
- 3715 · 3715 | 7-METHYL-4,4A,5,6-TETRAHYDRO-2(3H)-NAPHTHALENONE
- FLAVIS Number
- 7.136 · 07.136 | 4,4a,5,6-Tetrahydro-7-methylnapthalen-2(3H)-one
- Odor
- 10 % · at 10.00 % in dipropylene glycol. toasted coconut tonka
- Odor Type
- coconut
- JECFA Number
- 1405 · 1405
- LogP
- 2.13 · 2.13
- Substances Added to Food (formerly EAFUS)
- 7 · 7-METHYL-4,4A,5,6-TETRAHYDRO-2(3H)-NAPHTHALENONE
- FDA UNII
- 4 TIV4S045F · 4TIV4S045F
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (90 of 90) of all reports.
Not Classified；Reported as not meeting GHS hazard criteria by 90 of 90 companies. For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 90 reports by companies from 1 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 90 of 90 reports by companies.；There are 0 notifications provided by 0 of 90 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: 2(3H)-Naphthalenone, 4,4a,5,6-tetrahydro-7-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2(3H)-Naphthalenone, 4,4a,5,6-tetrahydro-7-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Regulatory information
Regulatory Information
Chemical: 2(3H)-Naphthalenone, 4,4a,5,6-tetrahydro-7-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2(3H)-Naphthalenone, 4,4a,5,6-tetrahydro-7-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular；Membrane
Uses & manufacturing
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
Description7-Methyl-4,4a,5,6-tetrahydro-2(3H)-naphthalenone has a sweet coumarin-like odor.
Suppliers2 total
PENTA[email protected]
3B Scientific Corporation[email protected]
Related reactions
1 records
Compound notes
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