Basic information
- CAS
1666-00-8- Standard SMILES
Cc1ccc(C(C)C)c(O)c1C=O- InChIKey
KBHBGCGYQBSXRO-UHFFFAOYSA-N- Molecular formula
- C11H14O2
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.09937969
Names & identifiers
- Preferred name
- 2-Hydroxy-6-methyl-3-(propan-2-yl)benzaldehyde
- IUPAC
- 2-hydroxy-6-methyl-3-propan-2-ylbenzaldehyde
- English name
- Benzaldehyde, 2-hydroxy-6-methyl-3-(1-methylethyl)-
- Molecular formula
- C11H14O2
- Molecular weight
- 178.22766
Names & synonyms
1666-00-8DTXSID804971912-Hydroxy-6-methyl-3-(propan-2-yl)benzaldehydeRefChem:261781DTXCID204480012-hydroxy-3-isopropyl-6-methylbenzaldehydeformyl thymolBenzaldehyde, 2-hydroxy-6-methyl-3-(1-methylethyl)-SCHEMBL312065KBHBGCGYQBSXRO-UHFFFAOYSA-NSTX104974AKOS000112552
Show more names
2-hydroxyl-3-isopropyl-6-methylbenzaldehyde
2-hydroxy-3-isopropyl-6-methyl-benzaldehydeH5321210.14272/KBHBGCGYQBSXRO-UHFFFAOYSA-N.1doi:10.14272/KBHBGCGYQBSXRO-UHFFFAOYSA-N.1
Database identifiers
- CAS
1666-00-8- PubChem CID
- 12414508
- DTXSID
DTXSID80497191- Nikkaji
- J1.652.344E
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 177
Physicochemical properties
- form
- solid
- InChI
- 1S/C11H14O2/c1-7(2)9-5-4-8(3)10(6-12)11(9)13/h4-7,13H,1-3H3
- InChIKey
- KBHBGCGYQBSXRO-UHFFFAOYSA-N
- SMILES
- O=CC1=C(O)C(C(C)C)=CC=C1C
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H319
- Precautionary statements
- 264 · P264-P280-P301+P310-P305+P351+P338-P337+P313-P405
- WGK Germany
- 3 · WGK 3
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralEye · Acute Tox. 3 OralEye Irrit. 2
Safety & regulation
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301-H319
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2
- Precautionary statements
- P264-P280-P301+P310-P305+P351+P338-P337+P313-P405
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers5 total
菏泽博纳医药科技有限公司15865805009 · [email protected]
天津佶品佳化工科技有限公司18622448868 · [email protected]
上海睿升化工科技有限公司15026594951 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
江苏艾康生物医药研发有限公司17714375163 · [email protected]
Related reactions
1 records
Compound notes
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