Basic information
- CAS
7443-52-9- Standard SMILES
C[C@@H]1CCCC[C@H]1O- InChIKey
NDVWOBYBJYUSMF-RNFRBKRXSA-N- Molecular formula
- C7H14O
- Average molar mass
- 114.19 g/mol
- Monoisotopic mass
- 114.10446507
Names & identifiers
- Preferred name
- trans-2-Methylcyclohexanol
- IUPAC
- trans-(1R,2R)-2-methylcyclohexan-1-ol
- English name
- trans-2-Methylcyclohexanol
- Molecular formula
- C7H14O
- Molecular weight
- 114.19
Names & synonyms
trans-2-Methylcyclohexanol7443-52-9Cyclohexanol, 2-methyl-, trans-EINECS 231-186-3NSC 244887NSC 245854RefChem:190603231-186-3NDVWOBYBJYUSMF-RNFRBKRXSA-N(1R,2R)-2-methylcyclohexan-1-ol19043-03-9(1R,2R)-2-methylcyclohexanol
Show more names
TRANS-METHYLCYCLOHEXANOLrans-2-Methylcyclohexanoltrans-o-Methylcyclohexanoltrans-2-Methylcyclohexanol>trans-2-Methylcyclohexanol 99%trans-2-Methylcyclohexanol,97%rel-(1α*)-2β*-Methylcyclohexanol
CYCLOHEXANOL, 2-METHYL-, (1R,2R)-Cyclohexanol, trans-MFCD00064168NSC244887NSC-244887CYCLOHEXANOL, 2-METHYL-, (1S,2R)-2-Methylcyclohexanol #trans-2-methyl-cyclohexanol
Database identifiers
- CAS
7443-52-9- PubChem CID
- 24004
- DTXSID
DTXSID301032693- EC Number
- 231-186-3
- Nikkaji
- J231.800H
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 70.8
Experimental & physicochemical properties
LogP1.82
Physicochemical properties
- Melting point
- 21 °C · −21 °C(lit.)
- Boiling point
- 167.2 · 167.2-167.6 °C(lit.)
- Density
- 0.924 g/mL · 0.924 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.461(lit.)
- Flash point
- 138 °F · 138 °F
- Water Solubility
- Slightly soluble in water
- form
- clear liquid
- pka
- 15.33 · 15.33±0.40(Predicted)
- color
- Colorless to Light yellow
- InChI
- 1S/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3/t6-,7-/m1/s1
- InChIKey
- NDVWOBYBJYUSMF-RNFRBKRXSA-N
- SMILES
- C[C@@H]1CCCC[C@H]1O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 226 · H226-H332
- Precautionary statements
- 210 · P210-P304+P340+P312
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38-20
- Safety Statements
- 26 · 26-36/37/39-38-24/25
- RIDADR
- 2617 · UN 2617 3/PG 3
- WGK Germany
- 3 · 3
- HS Code
- 2906.12 · 2906.12.0000
- HazardClass
- 3 · 3
- PackingGroup
- III
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 InhalationFlam · Acute Tox. 4 InhalationFlam. Liq. 3
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
Warning
H332: Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P271, P304+P340, and P317 (click each P-code to see the statement)
Warning
H226 (14.5%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Hazard information
Hazard Classes and Categories
Flam. Liq. 3 (14.5%)
Acute toxicity - category 4
Acute Tox. 4 *
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 2617 3/PG 3
- hs_code
- 2906.12.0000
- risk_code
- 20/21/22-36/37/38-20
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xn
- safety_code
- 26-36/37/39-38-24/25
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226-H332
- Hazard Classifications
- Acute Tox. 4 InhalationFlam. Liq. 3
- Precautionary statements
- P210-P304+P340+P312
Chemistry & industry
Applications
Uses2-Methylcyclohexanol was used in the fragment-based crystallographic screening against HIV protease.
General Description2-Methylcyclohexanol binds to the exo-site of the small molecules.
Upstream & downstream products
Upstream raw materials
Suppliers37 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
海济医药科技（苏州）有限公司18012778619 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
泰州精英化成医药科技有限公司523-86810021 18921709486 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
石家庄州昆医药科技有限公司0311-83784138 18633934202 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贺康生物技术有限公司17721021104 18939837085 · [email protected]
台州川旭医药科技有限公司[email protected] · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
BOC Sciences[email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
南京今冉生物新材料科技有限公司+86-025-58218501; 19941513806
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
湖北摆渡化学有限公司027-59106051 13627137652 · [email protected]
山东天铭生物科技发展有限责任公司400-9019001 400-901-9001
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
泰兴市海川生物科技有限公司19353112242 · [email protected]
江苏药泽医药科技有限公司18550739526 · [email protected]
湖北实顺生物科技有限公司027-59223025 15107168801 · [email protected]
Related reactions
7 records
Compound notes
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