3,7-dimethylocta-2,6-dien-1-yl butanoate

• ChemBase ID: 109851
• Molecular Formular: C14H24O2
• Molecular Mass: 224.33916
• Monoisotopic Mass: 224.17763001
• SMILES: CCCC(=O)OC/C=C(\C)/CCC=C(C)C
• Canonical SMILES: CCCC(=O)OC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3
• InChIKey: ZSBOMYJPSRFZAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-2,6-dien-1-yl butanoate; (2E)-3,7-dimethylocta-2,6-dien-1-yl butanoate
• IUPAC Traditional name: 3,7-dimethylocta-2,6-dien-1-yl butanoate; (2E)-3,7-dimethylocta-2,6-dien-1-yl butanoate
• Synonyms: GERANYL BUTYRATE; Geranyl butyrate; Neryl butyrate; 3,7-Dimethylocta-2,6-dien-1-yl butyrate; 丁酸香叶酯; 丁酸橙花酯

Database IDs

• CAS Number: 106-29-6; 999-40-6
• EC Number: 213-660-1; 203-381-3
• MDL Number: MFCD00209522; MFCD00036538
• PubChem SID: 162095775; 24901319; 24900980; 24900981
• PubChem CID: 5355856
• FEMA ID: 2774; 2512
• Council of Europe Number: 274; 505; 274c
• Flavis Number: 9.048; 9.167

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.088613
• LogD (pH = 7.4): 4.088613
• Log P: 4.088613
• Molar Refractivity: 69.5615 cm^3
• Polarizability: 26.80818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 151-153 °C/18 mmHg(lit.); 240 °C(lit.)
• Flash Point: >113 °C; >235.4 °F; 113 °C; 235.4 °F
• Density: 0.896 g/mL at 25 °C(lit.); 0.898 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.); n20/D 1.461(lit.)
• Organoleptic: apple; apricot; fruity; sweet; apple; rose; sweet; orange; green; floral; sweet

Safety Information

• RTECS: ES9990000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2; 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥90%; 95+%
• Grade: FG; Kosher; natural; NI
• Impurities: <35% citronellyl and neryl butyrates
• Linear Formula: CH3CH2CH2CO2CH2CH=C(CH3)CH2CH2CH=C(CH3)2

DETAILS

Sigma Aldrich - W277401

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum

Sigma Aldrich - W251208

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

Sigma Aldrich - W251216

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum