alpha-Thujene

HCID 17868CAS 2867-05-2
Substructure searchFind similar structures

Basic information

Standard SMILES
CC1=CCC2(C(C)C)CC12
InChIKey
KQAZVFVOEIRWHN-UHFFFAOYSA-N
Molecular formula
C10H16
Average molar mass
136.23 g/mol
Monoisotopic mass
136.12520051

Overview

Alpha-thujene is a thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 2 and 5 by methyl and isopropyl groups, respectively.

Names & identifiers

Preferred name
alpha-Thujene
IUPAC
2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene

Names & synonyms

ALPHA-THUJENE2867-05-2OriganeneBicyclo[3.1.0]hex-2-ene, 2-methyl-5-(1-methylethyl)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-eneCHEBI:50031DTXSID208630382-methyl-5-propan-2-ylbicyclo(3.1.0)hex-2-eneBicyclo(3.1.0)hex-2-ene, 2-methyl-5-(1-methylethyl)-RefChem:915574DTXCID70811721ALPHA-THUJENE, (A+-)-
Show more names
220-686-7U9HIP11C7C3-Thujene2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-enethujiene2-methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-2-ene.alpha.-Thujene

Database identifiers

CAS
2867-05-2、3917-48-4
PubChem CID
17868
DTXSID
DTXSID20863038
ChEBI
CHEBI:50031
EC Number
220-686-7
Nikkaji
J101.189H

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
1
Heavy atoms
10

Experimental & physicochemical properties

Boiling Point150.00 to 152.00 °C. @ 760.00 mm Hg

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P270, P272, P273, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P321, P330, P331, P333+P317, P362+P364, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 22 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Bicyclo[3.1.0]hex-2-ene, 2-methyl-5-(1-methylethyl)-

Status: Active Update: 07-12-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18599

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Chemistry & industry

Pharmacology

Cellular LocationsExtracellular

Uses & manufacturing

General Manufacturing InformationBicyclo[3.1.0]hex-2-ene, 2-methyl-5-(1-methylethyl)-: INACTIVE

Related reactions

2 records
New reaction record

Linked notes

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