Basic information
- Standard SMILES
CC(C)CCCC(C)CCO- InChIKey
PRNCMAKCNVRZFX-UHFFFAOYSA-N- Molecular formula
- C10H22O
- Average molar mass
- 158.28 g/mol
- Monoisotopic mass
- 158.16706532
Overview
(R)-Dihydrocitronellol is an aliphatic alcohol.
Names & identifiers
- Preferred name
- 3,7-Dimethyl-1-octanol
- IUPAC
- 3,7-dimethyloctan-1-ol
- English name
- 3,7-Dimethyl-1-octanol
- Molecular formula
- C10H22O
- Molecular weight
- 158.28
Names & synonyms
3,7-Dimethyloctan-1-ol3,7-Dimethyl-1-octanol106-21-8TetrahydrogeraniolDihydrocitronellolGeraniol tetrahydride1-OCTANOL, 3,7-DIMETHYL-Dimethyl octanolGeraniol, perhydro-FEMA No. 2391DTXSID5044360DPY9K1927C
Show more names
FEMA 23913,7-dimethyl-octan-1-olPeralgolNSC 18917
NSC-18917DTXCID3024360RefChem:587712203-374-5DimethyloctanolPelargolPerhydrogeraniol2,6-Dimethyl-8-octanol
Database identifiers
- CAS
106-21-8、1117-60-8、1333-49-9、68680-98-8- PubChem CID
- 7792
- DTXSID
DTXSID5044360- ChEMBL
CHEMBL3181881- ChEBI
CHEBI:195928- UNII
- DPY9K1927C
- EC Number
- 203-374-5、215-593-3
- Nikkaji
- J37.634E
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 78.9
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
FragrancesFragrance Ingredient (3,7-Dimethyl-1-octanol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.826-0.842
Flavoring AgentsEU Flavoring substances
Solubility
soluble in most fixed oils and propylene glycol; insoluble in glycerol
1 ml in 3 ml 70% alcohol (in ethanol)
Boiling Point213 °C
Refractive Index1.435-1.445
Physical Description
Liquid
colourless liquid with a sweet, rose-like odour
Physicochemical properties
- Melting point
- -1.53 °C · -1.53°C (estimate)
- Boiling point
- 98 · 98-99 °C/9 mmHg (lit.)
- Density
- 0.828 g/mL · 0.828 g/mL at 20 °C (lit.)
- vapor density
- 5.4 · 5.4 (vs air)
- vapor pressure
- 0.01 mm · <0.01 mm Hg ( 20 °C)
- refractive index
- 20 · n20/D 1.436(lit.)
- FEMA
- 2391 · 2391 | 3,7-DIMETHYL-1-OCTANOL
- FLAVIS Number
- 2.026 · 02.026 | 3,7-Dimethyloctan-1-ol
- Flash point
- 203 °F · 203 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Insoluble in water, soluble in alcohol and oils.
- form
- Liquid
- pka
- 15.13 · 15.13±0.10(Predicted)
- color
- Clear colorless
- Odor
- 100 % · at 100.00 %. waxy soapy aldehydic leathery musty citrus green
- Odor Type
- floral
- biological source
- synthetic
- Water Solubility
- 64 mg/L · 64mg/L at 20℃
- JECFA Number
- 272 · 272
- BRN
- 1719638 · 1719638
- Henry's Law Constant
- 3.3 · 3.3×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- Cosmetics Ingredients Functions
- FRAGRANCEPERFUMING
- InChI
- 1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3
- InChIKey
- PRNCMAKCNVRZFX-UHFFFAOYSA-N
- SMILES
- CC(C)CCCC(C)CCO
- LogP
- 3.9 at · 3.9 at 35℃
- CAS DataBase Reference
- 106 · 106-21-8(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 3 · 3,7-DIMETHYL-1-OCTANOL
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 9 K1927C · DPY9K1927C
- EPA Substance Registry System
- 1 · 1-Octanol, 3,7-dimethyl- (106-21-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H411
- Precautionary statements
- 273 · P273-P302+P352-P305+P351+P338
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 23 · 23-26-36
- RIDADR
- 3082 · UN 3082 9 / PGIII
- WGK Germany
- 1 · 1
- RTECS
- 900000 · RH0900000
- TSCA
- TSCA listed
- HS Code
- 29051990 · 29051990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Eye · Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 3.5% (63 of 1818) of reports.
Warning
H315 (96.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1818 reports by companies from 14 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-
Chemical: 1-Octanol, dimethyl-
Regulation (EC) No 1831/2003 (amended)
1-Octanol, 3,7-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Octanol, 3,7-dimethyl- 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)
Status: Active Update: 25-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11720
Tetrahydrogeraniol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information
Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesSkin Irrit. 2 (96.5%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- RH0900000
- ridadr
- UN 3082 9 / PGIII
- hs_code
- 29051990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xi
- safety_code
- 23-26-36
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319-H411
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P273-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
U.S. Production2023: <75,000 lb
Consumer UsesFragrance
Industry UsesOther
Household ProductsInformation on 15 consumer products that contain Dihydrocitronellol in the following categories is provided:
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 Information
All Other Chemical Product and Preparation Manufacturing
1-Octanol, 3,7-dimethyl-: ACTIVE
1-Octanol, dimethyl-: ACTIVE
Applications
Uses3,7-Dimethyl-1-octanol was employed as medium supplement in the anaerobic enrichment cultures of Pseudomonas citronellolis.2
General Description3,7-Dimethyl-1-octanol is an fragrance ingredient and its toxicologic and dermatologic review as a fragrance ingredient was reported.
Preparation methods
PreparationUsually prepared by hydrogenation of geraniol, citronellol or citronellal.
Upstream & downstream products
Upstream raw materials
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
22 records
Linked notes
Loading…