Basic information
- CAS
16409-44-2- Standard SMILES
CC(=O)OCC=C(C)CCC=C(C)C- InChIKey
HIGQPQRQIQDZMP-UHFFFAOYSA-N- Molecular formula
- C12H20O2
- Average molar mass
- 196.29 g/mol
- Monoisotopic mass
- 196.14632988
Overview
3,7-Dimethyl-2,6-octadien-1-ylacetate has been reported in Murraya kwangsiensis, Citrus reticulata, and other organisms with data available.
Names & identifiers
- Preferred name
- 3,7-Dimethylocta-2,6-dienyl acetate
- IUPAC
- 3,7-dimethylocta-2,6-dienyl acetate
- English name
- GERANYL ACETATE
- Molecular formula
- C12H20O2
- Molecular weight
- 196.29
Names & synonyms
3,7-Dimethylocta-2,6-dienyl acetate16409-44-23,7-Dimethyl-2,6-octadienyl acetateRefChem:487739240-458-0EINECS 240-458-02,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetateGeranyl acetate 59-61%SCHEMBL56914orb1222710DTXSID8048153HIGQPQRQIQDZMP-UHFFFAOYSA-N
Show more names
FEMA 25093,7-DIMETHYL-2,6-OCTADIEN-1-YL ACETATEGERANIOL ACETATEGERANYL ACETATE 60ACETIC ACID GERANYL ESTERGERANYL ACETATE, TERPENE STANDARDgeranyl acetate, mixture of isomers3,7-Dimethyl-2,6-octadienyl=acetate
s93732,6-Dimethyl-2,6-octadiene-8-ylacetateNS00086789Q27160459
Database identifiers
- CAS
16409-44-2- PubChem CID
- 7780
- DTXSID
DTXSID8048153
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 233
Experimental & physicochemical properties
LogP4.04
Physicochemical properties
- Melting point
- 25 °C · <25 °C
- Boiling point
- 236 · 236-242 °C (lit.)
- Density
- 0.913 g/mL · 0.913 g/mL at 20 °C (lit.)
- vapor density
- 6.8 · 6.8 (vs air)
- vapor pressure
- 0.07 mm · 0.07 mm Hg ( 20 °C)
- refractive index
- 20 · n20/D 1.462
- Flash point
- 220 °F · 220 °F
- storage temp.
- 2 · 2-8°C
- Water Solubility
- 28.8 mg/L · 28.8mg/L at 24℃
- BRN
- 1722815 · 1722815
- Cosmetics Ingredients Functions
- PERFUMING
- 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+
- InChIKey
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 18.4% (26 of 141) of reports.
Warning
H315 (13.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P272, P273, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 141 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate
REACH registered substance: 3,7-dimethylocta-2,6-dienyl acetate (EC: 240-458-0)
Other Safety InformationIMAP assessments - Simple esters of geraniol and nerol: Human health tier II assessment
Hazard Classes and CategoriesSkin Irrit. 2 (13.5%)
Safety data
- F
- 10-23
- PPE
- Eyeshields, Gloves
- wgk
- 3
- rtecs
- RG5920000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H412-H315-H317
- REACH Registrations
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers8 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
上海杰股生物科技有限公司021-51698675 · [email protected]
Dideu Industries Group Limited+8617392712697 · [email protected]
Additional notes
DefinitionChEBI: Geranyl acetate is a monoterpenoid that is the acetate ester derivative of geraniol. It has a role as a plant metabolite. It is an acetate ester and a monoterpenoid. It is functionally related to a geraniol.
Related reactions
2 records
Compound notes
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