1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene

• ChemBase ID: 104672
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC(C)C1=CC=C(C)CC1
• Canonical SMILES: CC1=CC=C(CC1)C(C)C
• InChI: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3
• InChIKey: YHQGMYUVUMAZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene
• IUPAC Traditional name: terpinene; α-terpinene
• Synonyms: p-Mentha-1,3-diene; α-Terpinene; alpha-Terpinene; Terpinene; 1-Isopropyl-4-methyl-1,3-cyclohexadiene; α-TERPINENE; 1-异丙基-4-甲基-1,3-环己二烯; 对薄荷-1,3-二烯; α-松油烯

Database IDs

• CAS Number: 99-86-5
• EC Number: 202-795-1
• MDL Number: MFCD00001534
• Beilstein Number: 1853379
• PubChem SID: 24901781; 24888682; 24888681; 162093091; 24853369
• PubChem CID: 7462
• CHEBI ID: 59159
• Chemspider ID: 60205
• FEMA ID: 3558
• Wikipedia Title: Terpinene
• Council of Europe Number: 11023
• Flavis Number: 1.019

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.161879
• LogD (pH = 7.4): 3.161879
• Log P: 3.161879
• Molar Refractivity: 47.5528 cm^3
• Polarizability: 18.013159 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: α: 60-61 °C
• Boiling Point: 173-175 °C(lit.); 173-175°C; α: 173.5-174.8 °C; β: 173-174 °C; γ: 183 °C
• Flash Point: 122 °F; 46.1°C; 50 °C
• Density: 0.837 g/mL at 25 °C(lit.); 0.84 g/ml; α: 0.8375 g/cm^3; β: 0.838 g/cm^3; γ: 0.853 g/cm^3
• Refractive Index: n20/D 1.478; n20/D 1.478(lit.)
• Organoleptic: berry; lemon; sweet; vegetable; camphoraceous; woody; medicinal; pepper

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: OS8060000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 2319
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10-22-36/37/38-51/53; R:10-22
• Safety Statements: 26-36/37-61-62; S:16-36/37/39
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 128
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-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: -20°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~85% (GC); ≥89%; ≥95.0% (GC); 85%; 90%
• Grade: FG; Halal; Kosher; NI; technical
• Empirical Formula (Hill Notation): C10H16

DETAILS

MP Biomedicals - 02156751

Purity: 90%
1 ml = approx. 0.84 g

Sigma Aldrich - W355801

Biochem/physiol Actions
Odor at 10%
Taste at 10 ppm
Other Notes
Natural occurrence: Celery, corriander, fennel, grapefruit, lemon, lime, orange and mandarin oils, nutmeg, oregano, black pepper and Scotch spearmint.
Packaging
1 kg in glass bottle
4 kg in steel drum
1 sample in glass bottle
8 kg in comp drum

Sigma Aldrich - 223182

Packaging
100 mL in glass bottle

Sigma Aldrich - 86473

Packaging
1, 5 mL in glass bottle