-
Name
(1s-trans)-2-[(phenylmethoxy)methyl]-3-cyclopenten-1-ol
- EINECS
- CAS No. 188399-48-6
- Article Data7
- CAS DataBase
- Density 1.112 g/cm3
- Solubility
- Melting Point
- Formula C13H16O2
- Boiling Point 318.9 °C at 760 mmHg
- Molecular Weight 204.269
- Flash Point 135.5 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-Cyclopenten-1-ol,2-[(phenylmethoxy)methyl]-, (1R-trans)- (9CI);(1R,2S)-2-[(Phenylmethoxy)methyl]-3-cyclopenten-1-ol;
- PSA 29.46000
- LogP 2.14020
(1R,2S)-2-[(Phenylmethoxy)methyl]-3-cyclopenten-1-ol Specification
The systematic name of (1R,2S)-2-[(Phenylmethoxy)methyl]-3-cyclopenten-1-ol is 3-cyclopenten-1-ol, 2-[(phenylmethoxy)methyl]-, (1R,2S)-. With the CAS registry number 188399-48-6, it is also named as (1R-trans)-2-[(Phenylmethoxy)methyl]-3-cyclopenten-1-ol. In addition, its molecular formula is C13H16O2 and molecular weight is 204.26.
The other characteristics of (1R,2S)-2-[(Phenylmethoxy)methyl]-3-cyclopenten-1-ol can be summarized as: (1)ACD/LogP: 2.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.04; (4)ACD/LogD (pH 7.4): 2.04; (5)ACD/BCF (pH 5.5): 20.87; (6)ACD/BCF (pH 7.4): 20.87; (7)ACD/KOC (pH 5.5): 306.34; (8)ACD/KOC (pH 7.4): 306.34; (9)H bond acceptors: 2; (10)H bond donors: 1; (11)Freely Rotating Bonds: 5; (12)Polar Surface Area: 29.46 Å2; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 59.81 cm3; (15)Molar Volume: 183.6 cm3; (16)Polarizability: 23.71×10-24cm3; (17)Surface Tension: 44.4 dyne/cm; (18)Density: 1.112 g/cm3; (19)Flash Point: 135.5 °C; (20)Enthalpy of Vaporization: 59.17 kJ/mol; (21)Boiling Point: 318.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000146 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:c1ccc(cc1)COC[C@@H]2C=CC[C@H]2O
(2)InChI:InChI=1/C13H16O2/c14-13-8-4-7-12(13)10-15-9-11-5-2-1-3-6-11/h1-7,12-14H,8-10H2/t12-,13+/m0/s1
(3)InChIKey:WACMQXMZXZTKIV-QWHCGFSZBX
(4)Std. InChI:InChI=1S/C13H16O2/c14-13-8-4-7-12(13)10-15-9-11-5-2-1-3-6-11/h1-7,12-14H,8-10H2/t12-,13+/m0/s1
(5)Std. InChIKey:WACMQXMZXZTKIV-QWHCGFSZSA-N
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