Basic information
- CAS
85902-68-7- Standard SMILES
COc1ccc(C(C)C)cc1C=O- InChIKey
FPZHOBMVPBJNKL-UHFFFAOYSA-N- Molecular formula
- C11H14O2
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.09937969
Overview
See also: Benzaldehyde, 2-methoxy-5-(1-methylethyl)- (annotation moved to).
Names & identifiers
- Preferred name
- 5-Isopropyl-2-methoxybenzaldehyde
- IUPAC
- 2-methoxy-5-propan-2-ylbenzaldehyde
- English name
- 5-Isopropyl-2-methoxybenzaldehyde
- Molecular formula
- C11H14O2
- Molecular weight
- 178.23
Names & synonyms
5-ISOPROPYL-2-METHOXYBENZALDEHYDE85902-68-72-methoxy-5-propan-2-ylbenzaldehydeMFCD030953242-methoxy-5-isopropylbenzaldehyde2-methoxy-5-(propan-2-yl)benzaldehydeSCHEMBL9855192-methoxy-5isopropylbenzaldehydeSCHEMBL31063006DTXSID20426561FPZHOBMVPBJNKL-UHFFFAOYSA-N2-methoxy-5-(methylethyl)benzaldehyde
Show more names
Benzaldehyde, 2-methoxy-5-(1-methylethyl)-
AKOS005263999DB-056887CS-0360797ST50825124H70337F752420
Database identifiers
- CAS
85902-68-7- PubChem CID
- 7009502
- DTXSID
DTXSID20426561- Nikkaji
- J2.321.136J
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 165
Physicochemical properties
- Boiling point
- 96 °C · 96°C 1mm
- Density
- 1.017 · 1.017±0.06 g/cm3(Predicted)
- refractive index
- 1.539 · 1.5390
- Flash point
- 96 °C/1mm · 96°C/1mm
- Sensitive
- Air Sensitive
- BRN
- 5923572 · 5923572
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
- 26 · 26-36/37/39
- HazardClass
- IRRITANT
- HS Code
- 2912290090 · 2912290090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2912290090
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313
Chemistry & industry
Suppliers10 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
安徽合诺生物科技有限公司18455579438
南京代盟化工有限公司02566880956 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 15955137747 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
重庆卡兰医药有限公司[email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
10 records
Compound notes
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