(3R-trans)-3-Methyl-6-(1-methylvinyl)cyclohexene
Basic information
- CAS
5113-87-1- Standard SMILES
C=C(C)[C@H]1C=C[C@H](C)CC1- InChIKey
TWCNAXRPQBLSNO-UWVGGRQHSA-N- Molecular formula
- C10H16
- Average molar mass
- 136.23 g/mol
- Monoisotopic mass
- 136.12520051
Overview
Isolimonene is a monoterpene that is cyclohex-1-ene substituted by a methyl group at position 3 and a prop-1-en-2-yl group at position 6 respectively. It has a role as a plant metabolite and a human metabolite. It is a cycloalkene and a p-menthadiene.
Names & identifiers
- Preferred name
- (3R-trans)-3-Methyl-6-(1-methylvinyl)cyclohexene
- IUPAC
- (3R,6R)-3-methyl-6-prop-1-en-2-ylcyclohexene
- English name
- (1R)-(+)-trans-Isolimonene
- Molecular formula
- C10H16
- Molecular weight
- 136.23
Names & synonyms
5113-87-1(+)-trans-Isolimonene(3R-trans)-3-Methyl-6-(1-methylvinyl)cyclohexene(3R,6R)-3-methyl-6-prop-1-en-2-ylcyclohexeneEINECS 225-843-3DTXSID70199152RefChem:401152DTXCID00121643225-843-3(1R)-(+)-trans-IsolimoneneCyclohexene, 3-methyl-6-(1-methylethenyl)-, (3R-trans)-p-Mentha-2,8-diene, (1R,4R)-(+)-
Show more names
trans-Isolimonene(E)-Isolimonene(1R,4R)-Isolimonene1R-TRANS ISOLIMONENE(+)-P-MENTHA-2,8-DIENEisolimonene,trans-(+)-
Isolimonene, trans-(+)-(+)-3R-trans-Isolimonene(+)-(1R,4R)-trans-Isolimonene(3R,6R)-3-isopropenyl-6-methyl-cyclohexene3-Isopropenyl-6-methyl-1-cyclohexene-, (3R-trans)-ISOLIMONENE, 1R-transorb1989652SCHEMBL6879361
Database identifiers
- CAS
5113-87-1
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 153
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Boiling point
- 165 · 165-166 °C (lit.)
- Density
- 0.83 g/mL · 0.83 g/mL at 20 °C (lit.)
- refractive index
- 20 · n20/D 1.47(lit.)
- Flash point
- 39 °C · 39 °C
- optical activity
- 20 · [α]20/D +212±5°, c = 10% in ethanol
- BRN
- 2073245 · 2073245
- InChI
- 1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9-10H,1,5,7H2,2-3H3/t9-,10-/m0/s1
- InChIKey
- TWCNAXRPQBLSNO-UWVGGRQHSA-N
- SMILES
- C[C@@H]1CC[C@H](C=C1)C(C)=C
- UNSPSC Code
- 12352002 · 12352002
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
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
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1169 3/PG 3
- risk_code
- 10-51/53-22
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xn,N
- safety_code
- 61
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226-H302
- Hazard Classifications
- Acute Tox. 4 OralFlam. Liq. 3
- Precautionary statements
- P210-P301+P312+P330
Chemistry & industry
Applications
Uses(+)-trans-Isolimonene is a natural monoterpene isolated from essential oil[1].
Additional notes
DefinitionChEBI: Isolimonene is a monoterpene that is cyclohex-1-ene substituted by a methyl group at position 3 and a prop-1-en-2-yl group at position 6 respectively. It has a role as a plant metabolite and a human metabolite. It is a cycloalkene and a p-menthadiene.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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