7-methyl-3-methylideneocta-1,6-diene

• ChemBase ID: 104383
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC(=CCCC(=C)C=C)C
• Canonical SMILES: C=CC(=C)CCC=C(C)C
• InChI: InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
• InChIKey: UAHWPYUMFXYFJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-methylideneocta-1,6-diene
• IUPAC Traditional name: α-myrcene
• Synonyms: 2-Methyl-6-methylene-2,7-octadiene; 3-Methylene-7-methyl-1,6-octadiene; Myrcene; NSC 406264; β-Geraniolene; β-Myrcene (>90%); MYRCENE TECHNICAL GRADE; 7-Methyl-3-methylene-1,6-octadiene; β-MYRCENE; Myrcene; β-Myrcene; Myrcene; 7-Methyl-3-methyleneocta-1,6-diene; β-月桂烯; 7-甲基-3-亚甲基-1,6-辛二烯; 月桂烯

Database IDs

• CAS Number: 123-35-3
• EC Number: 204-622-5
• MDL Number: MFCD00008908
• Beilstein Number: 1719990
• PubChem SID: 24901312; 24896464; 24886043; 162091531; 24883462
• PubChem CID: 31253
• CHEBI ID: 17221
• CHEMBL: 455491
• Chemspider ID: 28993
• FEMA ID: 2762
• KEGG ID: C06074
• Wikipedia Title: Myrcene
• Council of Europe Number: 2197
• Flavis Number: 1.008

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5371
• LogD (pH = 7.4): 3.5371
• Log P: 3.5371
• Molar Refractivity: 48.379 cm^3
• Polarizability: 18.538834 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Oil Clear Colorless Oil
• Melting Point: < -10 °C
• Boiling Point: 166-168 °C; 167 °C(lit.); 170°C; ca. 170 °C
• Flash Point: 111.2 °F; 44 °C; ca. 32 °C (closed cup)
• Density: 0.79 g/ml; 0.791 g/mL at 25 °C(lit.); 0.794 g/cm^3; 0.801 g/ml
• Refractive Index: n20/D 1.469; n20/D 1.469(lit.)
• Vapor Pressure: ~7 mm Hg (20 °C); ~7 mmHg ( 20 °C)
• Vapor Density: 4.7 (vs air)
• Organoleptic: anise; grape; fruity; herbaceous; peach; sweet; vanilla; wine-like; vegetable; woody; green

Safety Information

• Storage Condition: 2-8°C; Amber Vial, -20°C Freezer
• RTECS: RG5365000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2319
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10-36/37/38; R:10
• Safety Statements: 16-26-36; S:9-16-29
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 128
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2319 3/PG 3
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~90% (GC); ≥90%; ≥95.0% (GC); 90%; 95+%
• Grade: analytical standard; FG; Halal; Kosher; NI; TECHNICAL; technical; technical grade
• Contains: 0.08% dl-alpha tocopherol as stabilizer; 1000 ppm BHT as inhibitor
• Linear Formula: H2C=CHC(=CH2)CH2CH2CH=C(CH3)2

DETAILS

MP Biomedicals - 02155747

(7-Methyl-3-methylene-1,6-octadiene) Purity: 90% 1 ml = approx. 0.79 g

Sigma Aldrich - W276200

Biochem/physiol Actions
Odor at 1%
Other Notes
Natural occurrence: Anise seed, basil, beer, black currant, gin, laurel, rosemary and thyme.
Packaging
1 kg in glass bottle
1 sample in glass bottle
8, 20 kg in comp drum

Sigma Aldrich - M100005

Packaging
5, 100, 500 mL in glass bottle

Sigma Aldrich - 64643

Packaging
100, 500 mg in glass bottle

Toronto Research Chemicals - M875300

Found in oil of bay, verbena, hop, etc. Used as an intermediate in the manufacturing of perfume chemicals.

REFERENCES

• Appendino, G., et al.: J. Agric. Food Chem., 51, 6970 (2003)
• Lee, S., et al.: Bioorg. Med. Chem., 11, 4545 (2003)
• Tang, J., et al.: J. Pharm .Pharmacol., 59, 637 (2003)