Basic information
- Standard SMILES
COC(CC(C)CCCC(C)(C)O)OC- InChIKey
QCJVKUULZGKQDG-UHFFFAOYSA-N- Molecular formula
- C12H26O3
- Average molar mass
- 218.33 g/mol
- Monoisotopic mass
- 218.18819469
Overview
8,8-Dimethoxy-2,6-dimethyl-2-octanol is a tertiary alcohol.
Names & identifiers
- Preferred name
- Hydroxycitronellal dimethyl acetal
- IUPAC
- 8,8-dimethoxy-2,6-dimethyloctan-2-ol
- English name
- 8,8-Dimethoxy-2,6-dimethyloctan-2-ol
- Molecular formula
- C12H26O3
- Molecular weight
- 218.33
Names & synonyms
Hydroxycitronellal dimethyl acetal8,8-Dimethoxy-2,6-dimethyloctan-2-ol141-92-4Laurine dimethyl acetal8,8-Dimethoxy-2,6-dimethyl-2-octanolHydroxycitronellal DMA2-Octanol, 8,8-dimethoxy-2,6-dimethyl-1,1-Dimethoxy-3,7-dimethyl-7-octanolFEMA No. 2585OCTANAL, 7-HYDROXY-3,7-DIMETHYL-, DIMETHYL ACETALNSC 764127-Hydroxy-3,7-dimethyloctanal dimethyl acetal
Show more names
FEMA 2585SKL1163Nsc76412hydroxycitronellaldmalaurinedimethylacetalHYDRCITRONELLAL DIMETHYL ACETALHydroxycitronella dimethyl acetal
DTXSID4047547Citronellal hydrate dimethylacetalEINECS 205-510-9UNII-K989V651N4AI3-05824NSC-76412K989V651N4DTXCID2027547
Database identifiers
- CAS
141-92-4- PubChem CID
- 8863
- DTXSID
DTXSID4047547- ChEMBL
CHEMBL3184842- ChEBI
CHEBI:172458- UNII
- K989V651N4
- EC Number
- 205-510-9
- Nikkaji
- J1.192D
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 153
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Hydroxycitronellal dimethyl acetal) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.925-0.930
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water and glycerol; slightly soluble in alcohol; soluble in oils
1 ml in 2 ml 50% alcohol (in ethanol)
Boiling Point
252.00 °C. @ 760.00 mm Hg
252 °C
Refractive Index1.441-1.444
Physical Descriptioncolourless, slightly oily liquid with delicate green floral taste and floral odour
Physicochemical properties
- Boiling point
- 252 °C · 252 °C(lit.)
- Density
- 0.928 g/mL · 0.928 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.442(lit.)
- FEMA
- 2585 · 2585 | HYDROXYCITRONELLAL DIMETHYL ACETAL
- FLAVIS Number
- 6.011 · 06.011 | 1,1-Dimethoxy-3,7-dimethyloctan-7-ol
- Flash point
- 230 °F · >230 °F
- solubility
- Almost insoluble in water, insoluble in Glycerin, poorly soluble in Propylene glycol, soluble in akohol and oils.
- pka
- 15.32 · 15.32±0.29(Predicted)
- form
- slightly oily liquid
- color
- Colorless
- Specific Gravity
- 0.93 · 0.93
- Odor
- 100 % · at 100.00 %. lily rose acetate waxy green
- Odor Type
- floral
- biological source
- synthetic
- JECFA Number
- 612 · 612
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C12H26O3/c1-10(9-11(14-4)15-5)7-6-8-12(2,3)13/h10-11,13H,6-9H2,1-5H3
- InChIKey
- QCJVKUULZGKQDG-UHFFFAOYSA-N
- SMILES
- COC(CC(C)CCCC(C)(C)O)OC
- LogP
- 1.78 · 1.78
- Substances Added to Food (formerly EAFUS)
- HYDROXYCITRONELLAL DIMETHYL ACETAL
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 989 V651N4 · K989V651N4
- NIST Chemistry Reference
- 2 · 2-Octanol, 8,8-dimethoxy-2,6-dimethyl-(141-92-4)
- EPA Substance Registry System
- 2 · 2-Octanol, 8,8-dimethoxy-2,6-dimethyl- (141-92-4)
- UNSPSC Code
- 12164502 · 12164502
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 2 · 2
- RTECS
- 7900000 · RG7900000
- TSCA
- TSCA listed
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Toxicity
- 50 value · Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Shelanski, 1973).
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 97.5% (1549 of 1589) of all reports.
Not Classified
Aggregated GHS information provided per 1589 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Octanol, 8,8-dimethoxy-2,6-dimethyl-
2-Octanol, 8,8-dimethoxy-2,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Toxicology
Toxicity Summary
The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of hydroxycitronellal dimethyl acetal as described in this fragrance ingredient safety assessment. Data from read-across analog hydroxycitronellal diethyl acetal (CAS # 7779-94-4) show that hydroxycitronellal dimethyl acetal is not expected to be genotoxic. The repeated dose, reproductive, and local respiratory toxicity endpoints were evaluated using the Threshold of Toxicological Concern (TTC) for a Cramer Class I material, and the exposure is below the TTC (0.03 mg/kg/day, 0.03 mg/kg/day, and 1.4 mg/day, respectively). Data show that there are no safety concerns for skin sensitization under the current declared levels of use. It is not expected to be photoirritating/photoallergenic based on an evaluation of the ultraviolet/visible (UV/Vis) spectra.
Environmental Fate/Exposure Summary
The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of hydroxycitronellal dimethyl acetal as described in this fragrance ingredient safety assessment. It was found not to be Persistent, Bioaccumulative, and Toxic (PBT) as per the International Fragrance Association (IFRA) Environmental Standards, and its risk quotients (RQs), based on its current volume of use (VoU) in Europe and North America (i.e., Predicted Environmental Concentration/Predicted No Effect Concentration [PEC/PNEC]), are less than 1.
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RG7900000
- Toxicity
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Shelanski, 1973).
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Octanol, 8,8-dimethoxy-2,6-dimethyl-: ACTIVE
Applications
DescriptionHydroxycitronellal dimethyl acetal has a light, green, flowery odor similar to hydroxycitronellal. This substance is usually prepared from hydroxycitronellal and methyl alcohol in the presence of a catalyst.
OccurrenceReported found in kumquat peel oil
UsesFlavoring agent in foods, perfumery.
Preparation methods
PreparationUsually prepared from hydroxycitronellal and methyl alcohol in the presence of a catalyst.
Upstream & downstream products
Upstream raw materials
Suppliers24 total
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
广东百科试剂有限公司13532366769 13686183698 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
烟台盛凯伦化学科技有限公司13356901049 · [email protected]
BOC Sciences[email protected]
山东小野化学股份有限公司0539-6362799 20）
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
天津丹骏国际贸易有限公司15822601686 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Mainchem Co., Ltd.+86-86-05926210733 · [email protected]
重庆卡兰医药有限公司[email protected]
广东翁江化学试剂有限公司0751-2815983 13927872582 · [email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
Additional notes
DefinitionChEBI: 8,8-Dimethoxy-2,6-dimethyl-2-octanol is a tertiary alcohol.
Related reactions
2 records
Linked notes
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