Basic information
- CAS
20780-48-7- Standard SMILES
CCC(C)(CCCC(C)C)OC(C)=O- InChIKey
RBKRCARRXLFUGJ-UHFFFAOYSA-N- Molecular formula
- C12H24O2
- Average molar mass
- 200.32 g/mol
- Monoisotopic mass
- 200.17763
Names & identifiers
- Preferred name
- Tetrahydrolinalyl acetate
- IUPAC
- 3,7-dimethyloctan-3-yl acetate
- English name
- Tetrahydrolinalyl acetate
- Molecular formula
- C12H24O2
- Molecular weight
- 200.32
Names & synonyms
3,7-Dimethyloctan-3-yl acetateTetrahydrolinalyl acetateTetrahydro linalyl acetateDTXSID5041487Tetrahydro lavandulyl acetateUNII-2NDV3959AX2NDV3959AX3-Octanol, 3,7-dimethyl-, 3-acetateEINECS 244-033-0AI3-36198DTXCID3021487RefChem:188689
Show more names
TETRAHYDROLINALYLACETATcitrus ocimenol acetateTETRAHYDRO MUGYL ACETATE3,7-Dimethyloctan-3-ylacetat3,7-dimethyl-3-octanoacetate3,7-dimethyloctan-3-ylacetateTETRAHYDROLINALYL ACETATE(SG)
RBKRCARRXLFUGJ-UHFFFAOYSA-N20780-48-73-Octanol, 3,7-dimethyl-, acetateSCHEMBL473499CHEMBL3187619Tox21_301933NCGC00255630-01CAS-20780-48-7
Database identifiers
- CAS
20780-48-7- PubChem CID
- 89385
- DTXSID
DTXSID5041487- ChEMBL
CHEMBL3187619- UNII
- 2NDV3959AX
- EC Number
- 244-033-0
- Nikkaji
- J225.332A
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 175
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Tetrahydrolinalyl acetate) -> IFRA transparency List
Physical DescriptionLiquid
Collision Cross Section154.8 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5041487]
Physicochemical properties
- Boiling point
- 211.8 · 211.8±8.0 °C(Predicted)
- Density
- 0.868 · 0.868±0.06 g/cm3(Predicted)
- vapor pressure
- 19.23 Pa · 19.23Pa at 20℃
- color
- A colourless oily liquid.
- Odor
- 100 % · at 100.00 %. fresh woody bergamot citrus floral
- Odor Type
- floral
- Water Solubility
- 1.58 mg/L · 1.58mg/L at 20℃
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 5.6 at · 5.6 at 20℃
- FDA UNII
- 2 NDV3959AX · 2NDV3959AX
- EPA Substance Registry System
- 3 · 3-Octanol, 3,7-dimethyl-, acetate (20780-48-7)
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 400 · H400-H410-H319
- Precautionary statements
- 273 · P273-P391-P501-P273-P391-P501-P264-P280-P305+P351+P338-P337+P313P
- TSCA
- TSCA listed
- Toxicity
- 50 value · Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Wohl, 1974).
- REACH Registrations
- Active
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
Warning
H315 (98.4%): 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 1654 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 3-Octanol, 3,7-dimethyl-, acetate
3-Octanol, 3,7-dimethyl-, 3-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Octanol, 3,7-dimethyl-, 3-acetate are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: 3,7-dimethyloctan-3-yl acetate (EC: 244-033-0)
3,7-dimethyloctan-3-yl acetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (98.4%)
Safety data
- tsca
- TSCA listed
- Toxicity
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Wohl, 1974).
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H400-H410-H319
- REACH Registrations
- Active
- Precautionary statements
- P273-P391-P501-P273-P391-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 8,282,536 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 6 consumer products that contain Tetrahydrolinalyl acetate in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
3-Octanol, 3,7-dimethyl-, 3-acetate: ACTIVE
Applications
OccurrenceHas apparently not been reported to occur in nature.
Preparation methods
PreparationBy acetylation of tetrahydromuguol (Arctander, 1969).
Suppliers12 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
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]
上海问彩新材料科技有限公司15721586846 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
上海同田生物技术有限公司021-51320588 · [email protected]
武汉克米克生物医药技术有限公司027-87747081 18186681184 · [email protected]
河南梦泰医药科技有限公司17634413542 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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