3,7-dimethyloct-6-en-1-ol

• ChemBase ID: 90447
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: OCCC(CCC=C(C)C)C
• Canonical SMILES: OCCC(CCC=C(C)C)C
• InChI: InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3
• InChIKey: QMVPMAAFGQKVCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyloct-6-en-1-ol
• IUPAC Traditional name: citronellol; citronellol, (+-)-
• Synonyms: beta-Citronellol; 3,7-dimethyloct-6-en-1-ol; beta-Citronellol; (±)-β-Citronellol; β-Citronellol; Citronellol; (±)-β-Citronellol; 3,7-Dimethyl-6-octen-1-ol; DL-CITRONELLOL; (±)-β-香茅醇; 3,7-二甲基-6-辛烯-1-醇; β-香茅醇; 香茅醇; (±)-β-香茅醇

Database IDs

• CAS Number: 106-22-9
• EC Number: 203-375-0
• MDL Number: MFCD00002935
• Beilstein Number: 1721507
• Merck Index: 142330
• PubChem SID: 162077255; 24856605; 24893050; 24900995
• PubChem CID: 8842
• FEMA ID: 2309
• Council of Europe Number: 59
• Flavis Number: 2.011

CALCULATED PROPERTIES

• Acid pKa: 17.109793
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7520554
• LogD (pH = 7.4): 2.7520554
• Log P: 2.7520554
• Molar Refractivity: 50.4861 cm^3
• Polarizability: 19.548393 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-20°C; 77-83 °C(lit.)
• Boiling Point: 221-222°C; 222 °C(lit.); 222°C; 225 °C(lit.)
• Flash Point: 210.2 °F; 98°C(208°F); 99 °C
• Density: 0.855 g/mL at 25 °C(lit.); 0.857; 0.857 g/mL at 25 °C(lit.); 0.858; 0.86 g/ml
• Refractive Index: 1.4575; n20/D 1.456(lit.); n20/D 1.457
• Vapor Pressure: ~0.02 mmHg ( 25 °C)
• Vapor Density: 5.4 (vs air)
• Organoleptic: geranium; rose

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Irritant
• RTECS: RH3400000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: UN3082
• German water hazard class: 1
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/38-43-51/53
• Safety Statements: 23-24-26-37-61; 24-26-37-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319; H315-H319-H317-H303-H313-H401-H411
• GHS Precautionary statements: P261-P280G-P273-P305+P351+P338; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~95%; ≥95%; ≥95.0% (GC); ≥99.0% (GC); 95%
• Grade: analytical standard; Kosher; NI; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (CH3)2C=CHCH2CH2CH(CH3)CH2CH2OH

DETAILS

MP Biomedicals - 02154993

(3,7-Dimethyl-6-octen-1-ol) Purity: 95% 1 ml = approx. 0.86 g

Sigma Aldrich - W230901

Packaging
1 kg in aluminum bottle
1 sample in glass bottle
4, 9 kg in poly drum

Sigma Aldrich - C83201

Packaging
5, 100 g in glass bottle

Sigma Aldrich - 51381

General description
Certan Vial