Basic information
- CAS
20780-49-8- Standard SMILES
CC(=O)OCCC(C)CCCC(C)C- InChIKey
XFPXWDJICXBWRU-UHFFFAOYSA-N- Molecular formula
- C12H24O2
- Average molar mass
- 200.32 g/mol
- Monoisotopic mass
- 200.17763
Overview
(R)-Dihydrocitronellol acetate is a carboxylic ester.
Names & identifiers
- Preferred name
- 1-Octanol, 3,7-dimethyl-, 1-acetate
- IUPAC
- 3,7-dimethyloctyl acetate
- English name
- 3,7-Dimethyl-1-octanol acetate
- Molecular formula
- C12H24O2
- Molecular weight
- 200.32
Names & synonyms
3,7-Dimethyloctyl acetate20780-49-8Dihydrocitronellyl acetate1-OCTANOL, 3,7-DIMETHYL-, ACETATE3,7-Dimethyloctanyl acetate3,7-Dimethyl-1-octanyl acetate3,7-Dimethyl-1-octanol, acetate3,7-Dimethyl-1-octyl acetate3,7-Dimethyloctanyl-1-acetateEINECS 244-034-6AI3-288061-Octanol, 3,7-dimethyl-, 1-acetate
Show more names
DIMETHYL OCTANYL ACETATEDKSI1613,7-dimethyloctylacetatedihydrocitronellylacetateDIMETHYLOCTAN-3-YLACETATE3,7-Dimethyl-1-octylacetatTETRAHYDRO GERANYL ACETATE3,7-Dimethyloctanylacetate
DTXSID6051851RefChem:435195DTXCID0030407244-034-6Tetrahydrogeranyl acetate3,7-DIMETHYL-1-OCTANOLACETATE(R)-Dihydrocitronellol acetate3,7-DIMETHYL-1-OCTANOL ACETATE
Database identifiers
- CAS
20780-49-8
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 152
Experimental & physicochemical properties
FragrancesFragrance Ingredient (3,7-Dimethyl-1-octanyl acetate) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Melting point
- -15.03 °C · -15.03°C (estimate)
- Boiling point
- 238.06 °C · 238.06°C (estimate)
- Density
- 0.8678 · 0.8678 (estimate)
- vapor pressure
- 12.1 Pa · 12.1Pa at 25℃
- refractive index
- 1.4139 · 1.4139 (estimate)
- FLAVIS Number
- 9.358 · 09.358 | 3,7-Dimethyloctyl acetate
- Odor
- 100 % · at 100.00 %. fresh wax clean rose sweet fruity honey
- Odor Type
- waxy
- Water Solubility
- 4.7 mg/L · 4.7mg/L at 25℃
- Cosmetics Ingredients Functions
- PERFUMING
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 77.3% (174 of 225) of all reports.
Warning
H315 (17.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 225 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1-Octanol, 3,7-dimethyl-, acetate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: 3,7-dimethyl-1-octyl acetate (EC: 244-034-6)
1-Octanol, 3,7-dimethyl-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesSkin Irrit. 2 (17.8%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H410-H315
- REACH Registrations
- Active
- Precautionary statements
- P273-P391-P501-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information1-Octanol, 3,7-dimethyl-, 1-acetate: ACTIVE
Applications
Uses3,7-dimethyloctyl acetate is found used in perfume formulations as a modifier for Geranyl acetate, Citronellyl acetate and other esters, mainly in Rose compositions, and in soap perfumes of floral or sweet-fruity character.
Preparation methods
Preparation3,7-dimethyloctyl acetate is produced by direct esterification of Dimethyl octanol with Acetic anhydride - or with Acetic acid under azeotropic conditions.
Suppliers20 total
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Junwee Chemical co., Ltd.+86-571-85808636 +86-13958122542 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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