Basic information
- CAS
27129-87-9- Standard SMILES
Cc1cc(C)cc(CO)c1- InChIKey
IQWWTJDRVBWBEL-UHFFFAOYSA-N- Molecular formula
- C9H12O
- Average molar mass
- 136.19 g/mol
- Monoisotopic mass
- 136.088815
Overview
3,5-dimethylbenzyl alcohol is a methylbenzyl alcohol that is benzyl alcohol substituted by methyl groups at positions 3 and 5. It has a role as a plant metabolite. It is a methylbenzyl alcohol and an aromatic primary alcohol.
Names & identifiers
- Preferred name
- 3,5-Dimethylbenzyl alcohol
- IUPAC
- (3,5-dimethylphenyl)methanol
- English name
- 3,5-Dimethylbenzyl alcohol
- Molecular formula
- C9H12O
- Molecular weight
- 136.19
Names & synonyms
27129-87-93,5-DIMETHYLBENZYL ALCOHOLBenzenemethanol, 3,5-dimethyl-EINECS 248-241-2DTXSID30181593RefChem:487022DTXCID70104084248-241-2(3,5-Dimethylphenyl)methanol3,5-Dimethylbenzenemethanol3,5-DimethylbenzylalcoholMFCD00004648
Show more names
RARECHEM AL BD 0341(3,5-Dimethylphenyl)3,5-dimethylbenzylol3,5-DI METHYL BENZYL ALCHOL3,5-Dimethylbenzylalcohol,99%
Benzyl alcohol, 3,5-dimethyl-1-(Hydroxymethyl)-3,5-dimethylbenzene7UXP4Z8EX9SCHEMBL929653,5-Dimethyl benzyl alcohol3,5-Dimethyl-1-hydroxymethylbenzeneAKOS009157538CS-0153260
Database identifiers
- CAS
27129-87-9- PubChem CID
- 33706
- DTXSID
DTXSID30181593- ChEBI
CHEBI:231518- UNII
- 7UXP4Z8EX9
- EC Number
- 248-241-2
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 90.9
Physicochemical properties
- Boiling point
- 218 · 218-221 °C (lit.)
- Density
- 0.927 g/mL · 0.927 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.531(lit.)
- Flash point
- 224 °F · 224 °F
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 14 · 14+-.0.10(Predicted)
- Specific Gravity
- 0.927 · 0.927
- Appearance
- Colorless to light yellow Liquid
- BRN
- 2077285 · 2077285
- Henry's Law Constant
- 1.3 · 1.3×101 mol/(m3Pa) at 25℃, Wang et al. (2017)
- InChI
- InChI=1S/C9H12O/c1-7-3-8(2)5-9(4-7)6-10/h3-5,10H,6H2,1-2H3
- InChIKey
- IQWWTJDRVBWBEL-UHFFFAOYSA-N
- SMILES
- C1(CO)=CC(C)=CC(C)=C1
- LogP
- 2.165 · 2.165 (est)
- CAS DataBase Reference
- 27129 · 27129-87-9(CAS DataBase Reference)
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 50% (1 of 2) of reports.
Warning
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (50%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29062990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses3,5-Dimethylbenzyl Alcohol is used in preparation of Aromatic Aldehyde.
General Description3,5-Dimethylbenzyl alcohol undergoes linear polymerization to form 1,3,5,7-tetramethyl-9,10-dihydro-anthracene.
Upstream & downstream products
Downstream products
Suppliers96 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
上海策嵘生物科技有限公司[email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
山东德信精细化工有限公司18553366272 · [email protected]
杭州言鼎生物医药科技有限公司18989469219 · [email protected]
中梦研（湖北）科技有限公司0717-6300888 18062399888 · [email protected]
Related reactions
4 records
Compound notes
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