Basic information
- CAS
475-03-6- Standard SMILES
Cc1ccc2c(c1)CCCC2(C)C- InChIKey
LTMQZVLXCLQPCT-UHFFFAOYSA-N- Molecular formula
- C13H18
- Average molar mass
- 174.28 g/mol
- Monoisotopic mass
- 174.14085057
Overview
1,1,6-trimethyltetralin is a member of the class of tetralins that is tetralin substituted by methyl groups at positions 1, 1 and 6 respectively. It has a role as a metabolite. It is an ortho-fused bicyclic hydrocarbon and a member of tetralins. It derives from a hydride of a tetralin.
Names & identifiers
- Preferred name
- alpha-Ionene
- IUPAC
- 4,4,7-trimethyl-2,3-dihydro-1H-naphthalene
- English name
- 1,1,6-TRIMETHYLTETRALIN
- Molecular formula
- C13H18
- Molecular weight
- 174.28
Names & synonyms
1,1,6-Trimethyltetralinalpha-IoneneIonene.alpha.-IoneneNaphthalene, 1,2,3,4-tetrahydro-1,1,6-trimethyl-1,1,6-Trimethyltetraline1,2,3,4-Tetrahydro-1,1,6-trimethylnaphthaleneUNII-B2ZN1K7W3QB2ZN1K7W3QEINECS 207-490-7.ALPHA.-IONENE [FHFI]DTXSID0052120
Show more names
α-ioneneIoneene.1,1,6-Trimethyltetralin in isooctaneNaphthalene, tetrahydro-1,1,6-trimethyl-4,4,7-trimethyl-2,3-dihydro-1H-naphthalene1,2,3,4-tetrahydro-1,1,6-trimethyl-naphthalen
FEMA NO. 4264CHEBI:876041,2,3,4-Tetrahydro-1,1,6-trimethyl-naphthaleneNaphthalene, 1,2,3,4-tetrahydro-1,6,6-trimethyl-a-IoneneRefChem:111259DTXCID8030689LTMQZVLXCLQPCT-UHFFFAOYSA-N
Database identifiers
- CAS
475-03-6- PubChem CID
- 68057
- DTXSID
DTXSID0052120- ChEBI
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 180
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Physicochemical properties
- Melting point
- -7.5 °C · -7.5°C (estimate)
- Boiling point
- 265.28 °C · 265.28°C (estimate)
- Density
- 0.9303 · 0.9303
- refractive index
- 1.5257 · 1.5257
- FEMA
- 4264 · 4264 | ALPHA -IONENE
- storage temp.
- Room Temperature
- solubility
- Chloroform, Dichloromethane, Ethylacetate
- form
- Oil
- color
- Clear
- JECFA Number
- 2193 · 2193
- Stability
- No Data Availablee
- LogP
- 5.4 · 5.40
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 12.2% (11 of 90) of reports.
H411 (87.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 90 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Naphthalene, 1,2,3,4-tetrahydro-1,1,6-trimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Naphthalene, 1,2,3,4-tetrahydro-1,1,6-trimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAquatic Chronic 2 (87.8%)
Safety data
- tsca
- TSCA listed
- Symbol(GHS)
- GHS09
- Hazard statements
- H319-H315-H411-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
General Manufacturing InformationNaphthalene, 1,2,3,4-tetrahydro-1,1,6-trimethyl-: ACTIVE
Applications
Uses1,1,6-Trimethyltetralin is an intermediate in the synthesis of 1,2-Dihydro-1,1,6-trimethyl-naphthalene which is responsible for a "kerosene note" or "petrol" aromas in aged Riesling wines.
Suppliers16 total
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
武汉创浩生物科技有限公司13361917963 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
韶远科技(上海)有限公司4000665055 · [email protected]
上海百韧生物科技有限公司13564638271 · [email protected]
Related reactions
1 records
Compound notes
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