ChemicalBook--->CAS DataBase List--->13877-91-3

13877-91-3

13877-91-3 Structure

13877-91-3 Structure
IdentificationBack Directory
[Name]

OCIMENE
[CAS]

13877-91-3
[Synonyms]

C09873
OCIMENE
b-OciMene
FEMA 3539
p-Ocimene
β-Ocimene
(E)-β-ocimene
Ocimene, ≥90%
β-Ocimene (>
β-Ocimene (>90%)
OCIMENE USP/EP/BP
beta-Ocimene Solution
ocimene,mixtureofisomers
cis/trans-Ocimene solution
6-octatriene,3,7-dimethyl-3
3,7-Dimethyl-1,3,6-octatrien
3,7-dimethylocta-1,3,6-triene
3,7-DIMETHYL-1,3,6-OCTATRIENE
3,6-Octatriene,3,7-dimethyl-1
Ocimene@100 μg/mL in Methanol
1,3,6-Octatriene, 3,7-dimethyl-
mixtureof~70%cis-ocimenand25%limonen
3,7-DIMETHYL-1,3,6-OCTATRIENE, NATURAL
OCIMENE MIXTURE OF ~70% CIS-OCIMEN AND 25% LIMONEN
3,7-Dimethyl-1,3,6-octatrien, 3,7-Dimethyl-1,3,6-octatriene
Ocimene,3,7-Dimethyl-1,3,6-octatrien, 3,7-Dimethyl-1,3,6-octatriene
[EINECS(EC#)]

237-641-2
[Molecular Formula]

C10H16
[MDL Number]

MFCD00026437
[MOL File]

13877-91-3.mol
[Molecular Weight]

136.23
Chemical PropertiesBack Directory
[Melting point ]

-27.17°C (estimate)
[Boiling point ]

65-66 °C/13 mmHg
[density ]

0.818 g/mL at 20 °C(lit.)
[vapor pressure ]

2.207hPa at 24℃
[FEMA ]

3539 | 3,7-DIMETHYL-1,3,6-OCTATRIENE
[refractive index ]

n20/D 1.485
[Fp ]

38 °C
[storage temp. ]

2-8°C
[solubility ]

Chloroform: Slightly Soluble; Methanol: Slightly Soluble
[form ]

An oil
[color ]

Colorless to light yellow
[Specific Gravity]

0.80
[Odor]

at 100.00 %. citrus tropical green terpene woody green
[biological source]

synthetic
[Odor Type]

floral
[Water Solubility ]

14.5mg/L at 24℃
[JECFA Number]

1338
[BRN ]

1736172
[Henry's Law Constant]

4.0×10-4 mol/(m3Pa) at 25℃, Copolovici and Niinemets (2005)
[Major Application]

flavors and fragrances
[Cosmetics Ingredients Functions]

PERFUMING
[InChI]

1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3
[InChIKey]

IHPKGUQCSIINRJ-UHFFFAOYSA-N
[SMILES]

[H]C(CC([H])=C(C)C=C)=C(C)C
[LogP]

5.4 at 25℃
[EPA Substance Registry System]

1,3,6-Octatriene, 3,7-dimethyl- (13877-91-3)
Safety DataBack Directory
[Symbol(GHS) ]

Flame (GHS02)Exclamation Mark (GHS07)Health Hazard (GHS08)Environment (GHS09)
GHS02,GHS07,GHS08,GHS09
[Signal word ]

Danger
[Hazard statements ]

H226-H252-H304-H315-H410
[Precautionary statements ]

P210-P235-P273-P301+P310-P303+P361+P353-P331
[Risk Statements ]

10
[Safety Statements ]

16
[RIDADR ]

UN2319 3/PG 3
[WGK Germany ]

3
[TSCA ]

TSCA listed
[REACH Registrations]

Active
[Storage Class]

4.2 - Pyrophoric and self-heating hazardous materials
[Hazard Classifications]

Aquatic Acute 1
Aquatic Chronic 2
Asp. Tox. 1
Flam. Liq. 3
Self-heat. 2
Skin Irrit. 2
Raw materials And Preparation ProductsBack Directory
[Raw materials]

GERANYL BROMIDE-->Terpinolene-->Linalool-->(1R)-(+)-ALPHA-PINENE
[Preparation Products]

Eugenol-->Dihydromyrcene-->Myrcene
Hazard InformationBack Directory
[Description]

β-Ocimene is a monoterpene that has been found in a variety of plants and is a volatile compound involved in plant-plant signaling and plant defense against pests. It is emitted by tea (C. sinensis) plants in response to a jasmonic acid combined with mechanical damage (JAMD) model of herbivore attack. β-Ocimene reduces the number of winged aphids (M. persicae) that settle on Chinese cabbage and the feeding time and number of nymphs produced by aphids on leaves. The aphid endoparasitoid A. gifuensis demonstrates a preference for β-ocimene-treated Chinese cabbage over control plants in a wind tube two-choice test. β-Ocimene (100-1,000 ppm) also has antioxidant activity in a thiobarbituric acid reactive substances (TBARS) assay.
[Chemical Properties]

3,7-Dimethyl-1,3,6-octatrine has a warm herbaceous odor.
[Occurrence]

Reported found in black currants, currant leaves, mentha pulegium oil, origanum oil, passion fruit, citrus peel oils, guava, strawberry jam, cinnamon bark, Thymus vulgaris, hop oil, tea, soybean, parsnips, tarragon, origanum, Ocimum basilicum, curcuma, ouzo and pimento berry
[Uses]

Deuterium labelled analog of β-Ocimene, which is a monoterpenes found naturally in a variety of fruits and plants. It is also a product of linalool (L465950) reaction in the presence of Amberlyst-15 resin. The mixture of this compound, as well as its pure form, are oils with a pleasant odors, and thus can be used in fragrance, and perfumery industry.
[Definition]

ChEBI: (E)-beta-ocimene is a beta-ocimene that consists of octa-1,3,6-triene bearing two methyl substituents at positions 3 and 7 (the 3E-isomer). It has a role as a plant metabolite.
[Preparation]

1) By thermal rearrangement of Pinene (type of pyrolysis).
2) Ocimene can also be prepared from Lina- lool.
[Taste threshold values]

Taste characteristics at 40 ppm: green, tropical, woody with floral and vegetable nuances.
[Flammability and Explosibility]

Flammable
[Synthesis]

One-step synthesis of trans-beta-ocimene
[storage]

Store at -20°C
[References]

[1] LANTING ZENG . α-Farnesene and ocimene induce metabolite changes by volatile signaling in neighboring tea (Camellia sinensis) plants[J]. Plant Science, 2017, 264: Pages 29-36. DOI: 10.1016/j.plantsci.2017.08.005
[2] ZHI-WEI KANG. Volatile β-Ocimene Can Regulate Developmental Performance of Peach Aphid Myzus persicae Through Activation of Defense Responses in Chinese Cabbage Brassica pekinensis.[J]. Frontiers in Plant Science, 2018: 708. DOI: 10.3389/fpls.2018.00708
[3] MILES ALLEN M. Fluorometric Determination of Nitric Oxide[J]. Methods, 1995, 7 1: Pages 40-47. DOI: 10.1006/meth.1995.1006
Spectrum DetailBack Directory
[Spectrum Detail]

OCIMENE(13877-91-3)1HNMR
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