Basic information
- Standard SMILES
Cc1ccc(C)c(C=O)c1- InChIKey
SMUVABOERCFKRW-UHFFFAOYSA-N- Molecular formula
- C9H10O
- Average molar mass
- 134.17 g/mol
- Monoisotopic mass
- 134.07316494
Names & identifiers
- Preferred name
- 2,5-Dimethylbenzaldehyde
- IUPAC
- 2,5-dimethylbenzaldehyde
- English name
- 2,5-Dimethylbenzaldehyde
- Molecular formula
- C9H10O
- Molecular weight
- 134.18
Names & synonyms
2,5-DIMETHYLBENZALDEHYDE5779-94-2Isoxylaldehyde6M224X1615DTXSID0075449RefChem:444563DTXCID4042258227-303-2Benzaldehyde, 2,5-dimethyl-MFCD00003342UNII-6M224X1615EINECS 227-303-2
Show more names
25 DMBTIMTEC-BB SBB0084352,5-Dimethylbenzaldehyde-98%2,5-Dimethylbenzaldehyde,95%2,5-DIMETHYLBENZALDEHYDE 99%2,5-Dimethylbenzaldehyde Solution in Acetonitrile
SCHEMBL268706orb3023480SCHEMBL13148142,5-Dimethylbenzaldehyde, 99%CHEBI:173203SBB008435TN9539AKOS000120289
Database identifiers
- CAS
5779-94-2- PubChem CID
- 22015
- DTXSID
DTXSID0075449- ChEBI
CHEBI:173203- UNII
- 6M224X1615
- EC Number
- 227-303-2
- Nikkaji
- J101.127H
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 120
Experimental & physicochemical properties
Physical DescriptionColorless to yellow liquid; [MSDSonline]
Kovats Retention Index
1154；1159；1137
1208；1208
1705；1680；1683
Physicochemical properties
- Boiling point
- 104.5 · 104.5-106.5 °C/14 mmHg (lit.)
- Density
- 0.95 g/mL · 0.95 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.544(lit.)
- Flash point
- 190 °F · 190 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Acetonitrile (Slightly), Chloroform (Slightly)
- form
- Oil
- color
- Colourless
- Specific Gravity
- 0.95 · 0.95
- Water Solubility
- Not miscible in water.
- Sensitive
- Air Sensitive
- BRN
- 1927303 · 1927303
- InChI
- 1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3
- InChIKey
- SMUVABOERCFKRW-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C)c(C=O)c1
- LogP
- 2.56 · 2.560 (est)
- CAS DataBase Reference
- 5779 · 5779-94-2(CAS DataBase Reference)
- FDA UNII
- 6 M224X1615 · 6M224X1615
- NIST Chemistry Reference
- 2 · Benzaldehyde, 2,5-dimethyl-(5779-94-2)
- EPA Substance Registry System
- 2 · 2,5-Dimethylbenzaldehyde (5779-94-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227
- Precautionary statements
- 210 e-P280a-P370+P378a-P403+P235-P501a · P210e-P280a-P370+P378a-P403+P235-P501a
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
- HS Code
- 29122990 · 29122990
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.
Warning
H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (25%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 3 of 4 reports by companies.；There is 1 notification provided by 1 of 4 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationChemical: Benzaldehyde, 2,5-dimethyl-
Hazards SummaryMay cause irritation; [MSDSonline] See ALDEHYDES.
Hazard Classes and CategoriesAcute Tox. 4 (25%)；Skin Irrit. 2 (25%)；Eye Irrit. 2A (25%)；STOT SE 3 (25%)
Regulatory information
Regulatory InformationChemical: Benzaldehyde, 2,5-dimethyl-
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29122990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227
- Precautionary statements
- P210e-P280a-P370+P378a-P403+P235-P501a
Chemistry & industry
Applications
Uses2,5-Dimethylbenzaldehyde is useful for building asymmetric top molecules. 2,5-DMBA has also been used to analyze vehicle carbon emissions.
General DescriptionThe LD vehicle′s emmision factor for 2,5-dimethylbenzaldehyde was studied.
Suppliers50 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]
合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
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Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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Syntechem Co.,Ltd[email protected]
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山东西亚化学有限公司13355009207 13355009207 · [email protected]
ZHEJIANG JIUZHOU CHEM CO., LTD+86-0576225566889 +86-13454675544 · [email protected]；[email protected]；[email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
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BOC Sciences[email protected]
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Additional notes
DefinitionChEBI: 2,5-Dimethylbenzaldehyde is a carbonyl compound.
Related reactions
10 records
Linked notes
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