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498-15-7

498-15-7 Structure

498-15-7 Structure
IdentificationMore
[Name]

(1S)-(+)-3-Carene
[CAS]

498-15-7
[Synonyms]

(1S)-3,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-3-ENE
(1S)-(+)-3-CARENE
(+)-3-CARENE
(1S)-(+)-car-3-ene
(+)-3-CARENE, TERPENE STANDARD
Bicyclo4.1.0hept-3-ene, 3,7,7-trimethyl-, (1S,6R)-
(+)-3-Carene, (1S)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene
(1S,6R)-3-Carene
(1S,6α)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene
(1α,6α)-3,7,7-Trimethylbicyclo[4.1.0]hepta-3-ene
[EINECS(EC#)]

207-856-6
[Molecular Formula]

C10H16
[MDL Number]

MFCD00066417
[Molecular Weight]

136.23
[MOL File]

498-15-7.mol
Chemical PropertiesBack Directory
[Melting point ]

25°C (estimate)
[alpha ]

17 º (NEAT)
[Boiling point ]

170-172 °C(lit.)
[density ]

0.865 g/mL at 25 °C(lit.)
[vapor pressure ]

2.73hPa at 20℃
[refractive index ]

n20/D 1.473
[Fp ]

131 °F
[storage temp. ]

-20°C
[solubility ]

soluble in Acetone,Ethanol,Benzene
[form ]

liquid (clear)
[color ]

clear very slightly yellow
[Odor]

sweet
[optical activity]

[α]20/D +17°, neat
[Water Solubility ]

3.7mg/L at 20℃
[Merck ]

14,1836
[BRN ]

1902767
[LogP]

4.38 at 37℃
[CAS DataBase Reference]

498-15-7(CAS DataBase Reference)
[NIST Chemistry Reference]

Bicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl-, (1S)-(498-15-7)
[EPA Substance Registry System]

Bicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl-, (1S,6R)- (498-15-7)
Safety DataBack Directory
[Hazard Codes ]

Xi,N
[Risk Statements ]

R10:Flammable.
R50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
[Safety Statements ]

S36/37:Wear suitable protective clothing and gloves .
S60:This material and/or its container must be disposed of as hazardous waste .
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
[RIDADR ]

UN 2319 3/PG 3
[WGK Germany ]

2
[RTECS ]

FH8400000
[F ]

10-23
[HS Code ]

2902.19.0050
[HazardClass ]

3
[PackingGroup ]

III
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Toluene-->Chlorine-->Ferric chloride-->Iron chloride hexahydrate-->Benzotrifluoride-->[1S-(1alpha,3beta,5beta,7alpha)]-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane-->(+)-2-CARENE-->(S)-1-PHENYL-BUT-3-EN-1-OL-->Methyllithium
[Preparation Products]

p-Cymene
Hazard InformationBack Directory
[Uses]

Chiral building block for the preparation of bicyclo[3.2.0]heptenes that are useful intermediates in the synthesis of (+)-lineatin and both enantiomers of capnellene. Has been converted to its corresponding allenyl allylic ether for studies of its thermal isomerization chemistry. Precursor to di(4-isocaranyl)borane, an asymmetric hydroboration reagent for olefins.
[Definition]

ChEBI: A car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has S configuration at position 1 and R configuration at position 6.
[Production Methods]

3-Carene is obtained exclusively by fractional distillation of certain turpentines.
[General Description]

(1S)-(+)-3-Carene is a monoterpene.
[Chemical Reactivity]

3-Carene readily undergoes autoxidation and resinification in air. Addition of pyrogallol or resorcinol as stabilizers is recommended. On treatment with peracetic acid in glacial acetic acid and subsequent saponification, 3-carene is oxidized to 3,4- caranediol. Pyrolysis at 300–580 ℃ in the presence of Fe(III) oxide on carriers gives p-cymene as the main product.
Spectrum DetailBack Directory
[Spectrum Detail]

(1S)-(+)-3-Carene(498-15-7)1HNMR
(1S)-(+)-3-Carene(498-15-7)13CNMR
(1S)-(+)-3-Carene(498-15-7)IR1
(1S)-(+)-3-Carene(498-15-7)Raman
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

498-15-7(sigmaaldrich)
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