CAS No.105-87-3,Geranyl acetate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	105-87-3
Name:	Geranyl acetate
Article Data:	184

Formula:	C₁₂H₂₀O₂
Molecular Weight:	196.29
Synonyms:	2,6-Octadien-1-ol, 3, 7-dimethyl-, acetate, trans-;3,7-Dimethyl-2,6-octadien-1-ol acetate;trans-3,7-Dimethyl-2,6-octadien-1-ol, acetate;2,6-Octadien-1-ol, 3, 7-dimethyl-, acetate, (E)-;Acetic acid geraniol ester;Bay pine (oyster) oil;2,6-Octadien-1-ol, 3,7-dimethyl-, acetate,(E)-;Geraniol acetate;3,7-Dimethyl-2-trans, 6-octadienyl acetate;NCI-C54728;Natural Geranyl Acetate;FEMA No. 2509;
EINECS:	203-341-5
Density:	0.904 g/cm³
Melting Point:	< 25 °C
Boiling Point:	247.5 °C at 760 mmHg
Flash Point:	98.9 °C
Solubility:	< 0.1 g/100 mL at 20 °C in water
Appearance:	clear colorless liquid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36-24/25
PSA:	26.30000
LogP:	3.24220

Synthetic route

: 106-24-1
Geraniol

: 108-24-7
acetic anhydride

: 105-87-3
3,7-dimethyl-2E,6-octadien-1-yl acetate

Conditions

Conditions	Yield
With pyridine Ambient temperature;	100%
With pyridine In tetrahydrofuran at 0 - 20℃; Acetylation;	100%
With pyridine; dmap at 20℃; for 1h; Acetylation;	99%

: 108-05-4
vinyl acetate

: 106-24-1
Geraniol

: 105-87-3
3,7-dimethyl-2E,6-octadien-1-yl acetate

Conditions

Conditions	Yield
With dilithium tetra(tert-butyl)zincate In toluene at 0℃; for 1h; Inert atmosphere;	100%
With N,N'-bismesityl-imidazol-2-ylidene In tetrahydrofuran at 20℃; for 1h;	99%
1,3-bis(2,4,6-trimethyl-phenyl)imidazol-2-ylidene In tetrahydrofuran at 20℃; for 1h;	99%

: 106-24-1
Geraniol

: 64-19-7
acetic acid

: 105-87-3
3,7-dimethyl-2E,6-octadien-1-yl acetate

Conditions

Conditions	Yield
With Candida antarctica lipase B at 50℃; for 4h; Molecular sieve; Ionic liquid; Green chemistry; Enzymatic reaction;	99.9%
With hydroquinone at 120℃; Temperature; Reagent/catalyst;	99.2%
With 1,3-propanesultone; N-ethyl-N-methylbutan-1-amine; toluene-4-sulfonic acid at 110℃; for 2h; Temperature; Reagent/catalyst;	97%

: 106-24-1
Geraniol

: 75-36-5
acetyl chloride

: 105-87-3
3,7-dimethyl-2E,6-octadien-1-yl acetate

Conditions

Conditions	Yield
With potassium fluoride on basic alumina In toluene for 2h;	98%
With dmap; triethylamine at 0℃; for 3h;	94%
With pyridine at 0 - 20℃; for 5h;	84%
With pyridine	72%

: 106-24-1
Geraniol

: 105-87-3
3,7-dimethyl-2E,6-octadien-1-yl acetate

Conditions

Conditions	Yield
With pyridine; dmap; acetic anhydride	98%
With acetic acid at 110℃; for 2h;	96.8%
Multi-step reaction with 2 steps 1: pyridine; phosphorus tribromoide View Scheme

: 106-24-1
Geraniol

: 141-78-6
ethyl acetate

: 105-87-3
3,7-dimethyl-2E,6-octadien-1-yl acetate

Conditions

Conditions	Yield
With N,N'-biscyclohexyl-imidazol-2-ylidene; 5A molecular sieve In tetrahydrofuran at 20℃; for 0.5h;	97%
With caesium carbonate at 125℃; for 25h;	97%
With heterogeneous zinc/imidazole catalyst at 90℃; for 5h; Inert atmosphere; Schlenk technique;	94%

: 106-24-1
Geraniol

: 110-19-0
2-methylpropyl acetate

: 105-87-3
3,7-dimethyl-2E,6-octadien-1-yl acetate

Conditions

Conditions	Yield
With caesium carbonate at 125℃; for 30h;	96%

: 106-25-2
Nerol

: 106-24-1
Geraniol

: 108-24-7
acetic anhydride

: 105-87-3
3,7-dimethyl-2E,6-octadien-1-yl acetate

Conditions

Conditions	Yield
With Tri-n-octylamine; dmap at 125℃; for 1h; Heating / reflux;	92%

...Expand

: 106-25-2
Nerol

: 141-78-6
ethyl acetate

: 105-87-3
3,7-dimethyl-2E,6-octadien-1-yl acetate

Conditions

Conditions	Yield
With aluminum oxide at 25 - 30℃; for 1h;	91%

: Acetic acid (4S,5S)-2-methoxy-5-methyl-5-(4-methyl-pent-3-enyl)-[1,3]dioxolan-4-ylmethyl ester

: 105-87-3
3,7-dimethyl-2E,6-octadien-1-yl acetate

Conditions

Conditions	Yield
In acetic anhydride for 6h; Heating;	90%

Raw Materials

141-78-6

72-89-9

123-35-3

70473-51-7

75-36-5

115-95-7

123-86-4

108-24-7

Downstream Products

123-35-3

127-47-9

141-12-8

Total:109 Page 1 of 3 1 2 3 Next>>

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Consensus Reports

NTP Carcinogenesis Studies (gavage); No Evidence: mouse, rat NTPTR* National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-252 ,1987. . Reported in EPA TSCA Inventory.

Specification

The IUPAC name of Geranyl acetate is [(2E)-3,7-dimethylocta-2,6-dienyl] acetate. With the CAS registry number 105-87-3, it is also named as 3,7-Dimethyl-2,6-octadien-1-ol acetate. The product's categories are Acyclic Monoterpenes; Biochemistry; Terpenes, and the other registry numbers are 130396-84-8; 8022-83-1. Besides, it is clear colorless liquid with an odor of lavender, which should be sealed in aluminum barrel or glass bottle in cool and dark place at 2-8 °C. It is insoluble in water, and reacts with strong oxidizing agents. It is also probably combustible. In addition, its molecular formula is C₁₂H₂₀O₂ and molecular weight is 196.29.

The other characteristics of this product can be summarized as: (1)EINECS: 203-341-5; (2)ACD/LogP: 4.10; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 4.1; (5)ACD/LogD (pH 7.4): 4.1; (6)ACD/BCF (pH 5.5): 774.68; (7)ACD/BCF (pH 7.4): 774.68; (8)ACD/KOC (pH 5.5): 4070.39; (9)ACD/KOC (pH 7.4): 4070.39; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 6; (13)Index of Refraction: 1.458; (14)Molar Refractivity: 59.21 cm³; (15)Molar Volume: 216.9 cm³; (16)Surface Tension: 28.4 dyne/cm; (17)Density: 0.904 g/cm³; (18)Flash Point: 98.9 °C; (19)Melting point: <25 °C; (20)Water solubility: <0.1 g/100 mL at 20 °C; (21)Enthalpy of Vaporization: 48.47 kJ/mol; (22)Boiling Point: 247.5 °C at 760 mmHg; (23)Vapour Pressure: 0.0256 mmHg at 25 °C.

Preparation of Geranyl acetate: It can be obtained by fractional distillation of essential oils. Furthermore, this chemical can be prepared by (E)-3,7-Dimethyl-octa-2,6-dien-1-ol and Acetic acid.

This reaction needs Candida antarctica lipase SP382 and Hexane at temperature of 30 °C. The reaction time is 24 hours. The yield is 100 %.

Uses of Geranyl acetate: this chemical is mainly used as a component of perfumes for creams and soaps and as a flavoring ingredient. It is also used particularly in rose, lavender and geranium formulations where a sweet fruity or citrus aroma is desired. Additionally, it can be used to produce (E)-6-Acetoxy-4-methyl-hex-4-enal.

This reaction needs Ozone, Dimethylsulfide and CH₂Cl₂ at temperature of -78 °C for 12 hours. The yield is 50 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing. Moreover, you should avoid contact with skin and eyes.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC/C=C(/CC/C=C(\C)C)C)C
(2)InChI: InChI=1/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
(3)InChIKey: HIGQPQRQIQDZMP-DHZHZOJOBM
(4)Std. 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/b11-8+
(5)Std. InChIKey: HIGQPQRQIQDZMP-DHZHZOJOSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	oral	8gm/kg (8000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	National Toxicology Program Technical Report Series. Vol. NTP-TR-252, Pg. 1987,
rat	LD50	oral	6330mg/kg (6330mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA	Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.