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

• ChemBase ID: 90532
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: O(C/C=C(\C)/CCC=C(C)C)C(=O)C
• Canonical SMILES: C/C(=C\COC(=O)C)/CCC=C(C)C
• InChI: InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3
• InChIKey: HIGQPQRQIQDZMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-2,6-dien-1-yl acetate; (2E)-3,7-dimethylocta-2,6-dien-1-yl acetate
• IUPAC Traditional name: 3,7-dimethylocta-2,6-dien-1-yl acetate; geranyl acetate
• Synonyms: trans-3,7-Dimethyl-2,6-octadienyl acetate; Geranyl acetate; cis-3,7-Dimethyl-2,6-octadien-1-yl acetate; Neryl acetate; trans-3,7-Dimethyl-2,6-octadien-1-yl acetate; Geranyl acetate; 3,7-Dimethyl-2,6-octadienyl acetate; NERYL ACETATE; Geraniol acetate; Geranyl ethanoate; 反-3,7-二甲基-2,6-辛二烯乙酸酯; 反-3,7-二甲基-2,6-辛二烯-1-醇乙酸酯; 乙酸香叶酯; 顺-3,7-二甲基-2,6-辛二烯-1-醇乙酸酯; 橙花醇乙酸酯; 橙花乙酸酯

Database IDs

• CAS Number: 105-87-3; 16409-44-2; 141-12-8
• EC Number: 205-459-2; 203-341-5
• MDL Number: MFCD00063205; MFCD00015037
• Beilstein Number: 1722814; 1722815
• PubChem SID: 24900977; 24901318; 24850450; 24869656; 24869355; 24900978; 24869358; 162077329
• PubChem CID: 1549026
• Chemspider ID: 1266019
• FEMA ID: 2773; 2509
• Unique Ingredient Identifier: 3W81YG7P9R
• Wikipedia Title: Geranyl_acetate
• Council of Europe Number: 2061; 201
• Flavis Number: 9.011; 9.213

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9435086
• LogD (pH = 7.4): 2.9435086
• Log P: 2.9435086
• Molar Refractivity: 60.3336 cm^3
• Polarizability: 23.118528 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6

PROPERTIES

Physical Property

• Melting Point: <25 °C
• Boiling Point: 133-135°C/25mm; 134 °C/25 mmHg(lit.); 137-139°C/25mm; 138 °C/25 mmHg(lit.); 138°C/25mm; 236-242 °C(lit.); 240 - 245°C
• Flash Point: 104 °C; 104°C; 104°C(219°F); 210.2 °F; 219.2 °F; 98°C(208°F); 99 °C
• Density: 0.907 g/cm3 at 25 °C; 0.91; 0.91 g/mL at 25 °C(lit.); 0.910; 0.913 g/mL at 20 °C(lit.); 0.916; 0.916 g/cm^3 at 15 °C; 0.916 g/mL at 25 °C
• Refractive Index: 1.4600; 1.461; n20/D 1.460; n20/D 1.460(lit.); n20/D 1.461(lit.); n20/D 1.462
• Vapor Pressure: 0.07 mmHg ( 20 °C)
• Vapor Density: 6.8 (vs air)
• Organoleptic: apple; apricot; blossom; chocolate; grape; grapefruit; honey; lemon; lime; oily; orange; citrus; floral; herbaceous; peach; pear; raspberry; rose; sweet; green; waxy; fruity; floral; rose; sweet; lavender; fruity; rose; sweet

Safety Information

• Storage Warning: Irritant
• RTECS: RG5920000; RG5921000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1; 2; 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US); 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: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515); FDA 21 CFR (182.60)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: >97.0% (sum of isomers, GC); ≥98%; ≥99.0% (GC); 98%
• Grade: analytical standard, for terpene analysis; FG; Halal; Kosher; natural; NI
• Impurities: 1-2% neryl acetate
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3CO2CH2CH=C(CH3)CH2CH2CH=C(CH3)2

DETAILS

MP Biomedicals - 05207398

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W277304

Biochem/physiol Actions
Taste at 5 ppm
Other Notes
Natural occurrence: Orange juice, lemon, grapefruit, mandarin, lime and bergmot essential oils, black currant buds, grape, nutmeg, cocoa, tea, spice and buchu oil.
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in comp drum

Sigma Aldrich - W250910

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in aluminum bottle

Sigma Aldrich - W250902

Packaging
1 kg in poly bottle
5 kg in steel drum
1 sample in glass bottle
10 kg in comp drum

Sigma Aldrich - 45897

Packaging
100, 500 mL in glass bottle

Sigma Aldrich - 173495

Packaging
25, 100 g in glass bottle